[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid

C59H63Cl2N9O5 — CID 159429073

IUPAC[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C(=O)O)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C30H31ClN4O2.C15H14N2O3.C14H18ClN3/c1-20(22-18-32-29(33-19-22)27(37)15-21-9-6-5-7-10-21)26(36)14-13-25-17-28(30(2,3)4)34-35(25)24-12-8-11-23(31)16-24;1-10(15(19)20)12-8-16-14(17-9-12)13(18)7-11-5-3-2-4-6-11;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-12,16-20H,13-15H2,1-4H3;2-6,8-10H,7H2,1H3,(H,19,20);4-8H,9,16H2,1-3H3
InChIKeyLQTFLQRZMILGBI-UHFFFAOYSA-N
MW1049.12 g/mol
LogP11.72
Rot. Bonds16

About [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid (PubChem CID 159429073) has the molecular formula C59H63Cl2N9O5 and a molecular weight of 1049.12 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid
PubChem CID159429073
Molecular FormulaC59H63Cl2N9O5
Molecular Weight1049.12 g/mol
Exact Mass1047.43
IUPAC Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C(=O)O)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C30H31ClN4O2.C15H14N2O3.C14H18ClN3/c1-20(22-18-32-29(33-19-22)27(37)15-21-9-6-5-7-10-21)26(36)14-13-25-17-28(30(2,3)4)34-35(25)24-12-8-11-23(31)16-24;1-10(15(19)20)12-8-16-14(17-9-12)13(18)7-11-5-3-2-4-6-11;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-12,16-20H,13-15H2,1-4H3;2-6,8-10H,7H2,1H3,(H,19,20);4-8H,9,16H2,1-3H3
InChIKeyLQTFLQRZMILGBI-UHFFFAOYSA-N
XLogP11.72
TPSA201.73 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.12
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid with MolForge

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Related Compounds

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide
CID 157126821
[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-fluorobenzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;2-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-fluoro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide
CID 157390029
4-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-1-[6-(2-hydroxyethylamino)-3-pyridinyl]butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[6-(2-hydroxyethylamino)-3-pyridinyl]propan-2-one
CID 157878107
1-[2-[5-Acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-phenylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;4-phenylpiperidine-4-carboxylic acid
CID 158262520
2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide
CID 159100616
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-2-pyridinyl]-4-chlorobenzamide;2-[6-[(4-chlorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-chloro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one
CID 159559533
1-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-4-[2-[2-(4-fluorophenyl)acetyl]pyrimidin-5-yl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;2-[2-[2-(4-fluorophenyl)acetyl]pyrimidin-5-yl]propanoic acid
CID 159560644
2-[6-[(4-chlorobenzoyl)amino]-3-pyridinyl]propanoic acid;4-chloro-N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide;4-chloro-N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one
CID 160354765
Bis(2-chloro-5-(chloromethyl)pyridine);[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one;2-(6-chloro-3-pyridinyl)propanenitrile;2-[6-(2-methoxyethylamino)-3-pyridinyl]propanenitrile;2-[6-(2-methoxyethylamino)-3-pyridinyl]propanoic acid;methyl 2-[6-(2-methoxyethylamino)-3-pyridinyl]propanoate
CID 160731179
[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid
CID 161208234
2-(6-benzamido-3-pyridinyl)propanoic acid;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide;2-(6-chloro-3-pyridinyl)acetic acid;3-(6-chloro-3-pyridinyl)butan-2-one;1-(6-chloro-3-pyridinyl)propan-2-one;N-[5-(3-oxobutan-2-yl)-2-pyridinyl]benzamide
CID 162153140
1-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one
CID 162164698

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid (CID 159429073) is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid is CC(C(=O)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C(=O)O)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is LQTFLQRZMILGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2.C15H14N2O3.C14H18ClN3/c1-20(22-18-32-29(33-19-22)27(37)15-21-9-6-5-7-10-21)26(36)14-13-25-17-28(30(2,3)4)34-35(25)24-12-8-11-23(31)16-24;1-10(15(19)20)12-8-16-14(17-9-12)13(18)7-11-5-3-2-4-6-11;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-12,16-20H,13-15H2,1-4H3;2-6,8-10H,7H2,1H3,(H,19,20);4-8H,9,16H2,1-3H3.
What are the key properties of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid?
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 1049.12 g/mol, XLogP of 11.72, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 159429073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).