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

C53H49Cl2F2N9O5 — CID 159560644

IUPAC1-[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
SMILESCC(C(=O)O)c1cnc(C(=O)Cc2ccc(F)cc2)nc1.Cc1cc(CCC(=O)C(C)c2cnc(C(=O)Cc3ccc(F)cc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C27H24ClFN4O2.C15H13FN2O3.C11H12ClN3/c1-17-12-24(33(32-17)23-5-3-4-21(28)14-23)10-11-25(34)18(2)20-15-30-27(31-16-20)26(35)13-19-6-8-22(29)9-7-19;1-9(15(20)21)11-7-17-14(18-8-11)13(19)6-10-2-4-12(16)5-3-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10/h3-9,12,14-16,18H,10-11,13H2,1-2H3;2-5,7-9H,6H2,1H3,(H,20,21);2-6H,7,13H2,1H3
InChIKeyMGOMBPATRIGEAQ-UHFFFAOYSA-N
MW1000.93 g/mol
LogP10.02
Rot. Bonds16

About 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

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 (PubChem CID 159560644) has the molecular formula C53H49Cl2F2N9O5 and a molecular weight of 1000.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159560644
Molecular FormulaC53H49Cl2F2N9O5
Molecular Weight1000.93 g/mol
Exact Mass999.32
IUPAC Name1-[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
SMILESCC(C(=O)O)c1cnc(C(=O)Cc2ccc(F)cc2)nc1.Cc1cc(CCC(=O)C(C)c2cnc(C(=O)Cc3ccc(F)cc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C27H24ClFN4O2.C15H13FN2O3.C11H12ClN3/c1-17-12-24(33(32-17)23-5-3-4-21(28)14-23)10-11-25(34)18(2)20-15-30-27(31-16-20)26(35)13-19-6-8-22(29)9-7-19;1-9(15(20)21)11-7-17-14(18-8-11)13(19)6-10-2-4-12(16)5-3-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10/h3-9,12,14-16,18H,10-11,13H2,1-2H3;2-5,7-9H,6H2,1H3,(H,20,21);2-6H,7,13H2,1H3
InChIKeyMGOMBPATRIGEAQ-UHFFFAOYSA-N
XLogP10.02
TPSA201.73 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.93
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

(1R)-2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]cyclopropane-1-carboxylic acid;(1S)-2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]cyclopropane-1-carboxylic acid
CID 161684644
1-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]-4-[2-[2-(4-fluorophenyl)acetyl]pyrimidin-5-yl]pentan-3-one
CID 159560646
[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-[5-Acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]butanoic acid;4-aminobutanoic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone
CID 157877998
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
1-[2-[5-Acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone
CID 158794748
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;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
1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone;trans-(1R,2R)-2-[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid;trans-(1R,2R)-2-aminocyclohexane-1-carboxylic acid
CID 160243477
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)O)c1cnc(C(=O)Cc2ccc(F)cc2)nc1.Cc1cc(CCC(=O)C(C)c2cnc(C(=O)Cc3ccc(F)cc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 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?
The InChIKey is MGOMBPATRIGEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O2.C15H13FN2O3.C11H12ClN3/c1-17-12-24(33(32-17)23-5-3-4-21(28)14-23)10-11-25(34)18(2)20-15-30-27(31-16-20)26(35)13-19-6-8-22(29)9-7-19;1-9(15(20)21)11-7-17-14(18-8-11)13(19)6-10-2-4-12(16)5-3-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10/h3-9,12,14-16,18H,10-11,13H2,1-2H3;2-5,7-9H,6H2,1H3,(H,20,21);2-6H,7,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1000.93 g/mol, XLogP of 10.02, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159560644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).