tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)

C45H51Cl3N8O2 — CID 160903144

IUPACtert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)
SMILESCC(C)(C)OC(=O)CCc1cc(C2CC2)nn1-c1cccc(Cl)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C19H23ClN2O2.2C13H14ClN3/c1-19(2,3)24-18(23)10-9-16-12-17(13-7-8-13)21-22(16)15-6-4-5-14(20)11-15;2*14-10-2-1-3-11(6-10)17-12(8-15)7-13(16-17)9-4-5-9/h4-6,11-13H,7-10H2,1-3H3;2*1-3,6-7,9H,4-5,8,15H2
InChIKeySPTXLKSSLTXDCM-UHFFFAOYSA-N
MW842.32 g/mol
LogP10.40
Rot. Bonds11

About tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)

tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine) (PubChem CID 160903144) has the molecular formula C45H51Cl3N8O2 and a molecular weight of 842.32 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine).

Molecular Properties

Compound Nametert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)
PubChem CID160903144
Molecular FormulaC45H51Cl3N8O2
Molecular Weight842.32 g/mol
Exact Mass840.32
IUPAC Nametert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)
SMILESCC(C)(C)OC(=O)CCc1cc(C2CC2)nn1-c1cccc(Cl)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C19H23ClN2O2.2C13H14ClN3/c1-19(2,3)24-18(23)10-9-16-12-17(13-7-8-13)21-22(16)15-6-4-5-14(20)11-15;2*14-10-2-1-3-11(6-10)17-12(8-15)7-13(16-17)9-4-5-9/h4-6,11-13H,7-10H2,1-3H3;2*1-3,6-7,9H,4-5,8,15H2
InChIKeySPTXLKSSLTXDCM-UHFFFAOYSA-N
XLogP10.40
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.32
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-(3-chlorophenyl)-5-cyclopropylpyrazol-3-yl]methanamine
CID 82086673
[1-(3-chlorophenyl)-5-cyclopropylpyrazol-4-yl]methanamine
CID 66441286
4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
CID 158258043
tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 162256268
3-chloro-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)benzamide
CID 134797164
tert-butyl 3-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]propanoate
CID 160954971
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
CID 177339560
N'-(3-chlorobenzoyl)-3-cyclopropyl-1-phenylpyrazole-5-carbohydrazide
CID 26768615
3-cyclopropyl-N-ethoxy-1-phenylpyrazole-5-carboxamide
CID 18169018
tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)acetate
CID 146423069
5-chloro-1-(3-chlorophenyl)-3-cyclopropylpyrazole-4-carboxylic acid
CID 63354074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)?
The IUPAC name of tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine) (CID 160903144) is tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine).
What is the SMILES notation for tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)?
The canonical SMILES for tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine) is CC(C)(C)OC(=O)CCc1cc(C2CC2)nn1-c1cccc(Cl)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1.
What is the InChIKey of tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)?
The InChIKey is SPTXLKSSLTXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2.2C13H14ClN3/c1-19(2,3)24-18(23)10-9-16-12-17(13-7-8-13)21-22(16)15-6-4-5-14(20)11-15;2*14-10-2-1-3-11(6-10)17-12(8-15)7-13(16-17)9-4-5-9/h4-6,11-13H,7-10H2,1-3H3;2*1-3,6-7,9H,4-5,8,15H2.
What are the key properties of tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)?
tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine) has a molecular weight of 842.32 g/mol, XLogP of 10.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine) is sourced from PubChem (CID 160903144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).