methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate

C21H20ClN3O3 — CID 55776158

IUPACmethyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H20ClN3O3/c1-28-20(26)11-12-24(14-16-5-3-2-4-6-16)21(27)17-13-23-25(15-17)19-9-7-18(22)8-10-19/h2-10,13,15H,11-12,14H2,1H3
InChIKeyRFJLYCCMIPLBAE-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.73
Rot. Bonds7

About methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate

methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate (PubChem CID 55776158) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate
PubChem CID55776158
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Namemethyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H20ClN3O3/c1-28-20(26)11-12-24(14-16-5-3-2-4-6-16)21(27)17-13-23-25(15-17)19-9-7-18(22)8-10-19/h2-10,13,15H,11-12,14H2,1H3
InChIKeyRFJLYCCMIPLBAE-UHFFFAOYSA-N
XLogP3.73
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[(3-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 18116117
N-(2-aminoethyl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 61348348
3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid
CID 119190871
2-[2-methoxyethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119189506
N-benzyl-1-(3-chlorophenyl)-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 55874837
N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide
CID 63393118
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 47046691
methyl 3-[benzyl-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 55788913
N-benzyl-N-[2-(dimethylamino)ethyl]-4-pyrazol-1-ylbenzamide
CID 78811414
3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212309
ethyl 2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetate
CID 78901864
1-(4-chlorophenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 47046726

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate (CID 55776158) is methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate?
The InChIKey is RFJLYCCMIPLBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-20(26)11-12-24(14-16-5-3-2-4-6-16)21(27)17-13-23-25(15-17)19-9-7-18(22)8-10-19/h2-10,13,15H,11-12,14H2,1H3.
What are the key properties of methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate?
methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 397.86 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 55776158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).