1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide

C12H12ClN5O2 — CID 64780082

IUPAC1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(CC(=O)Nc2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C12H12ClN5O2/c13-9-2-1-8(3-10(9)14)17-11(19)6-18-5-7(4-16-18)12(15)20/h1-5H,6,14H2,(H2,15,20)(H,17,19)
InChIKeyDCDMTOWAAIRBOO-UHFFFAOYSA-N
MW293.71 g/mol
LogP0.86
Rot. Bonds4

About 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide

1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 64780082) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID64780082
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(CC(=O)Nc2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C12H12ClN5O2/c13-9-2-1-8(3-10(9)14)17-11(19)6-18-5-7(4-16-18)12(15)20/h1-5H,6,14H2,(H2,15,20)(H,17,19)
InChIKeyDCDMTOWAAIRBOO-UHFFFAOYSA-N
XLogP0.86
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide
CID 54909881
N-(3-amino-4-chlorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60873846
2-(4-aminopyrazol-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 43445480
1-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 64780467
N-(3-amino-4-chlorophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106668021
N-(3,4-dichlorophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526409
N-(3-amino-4-chlorophenyl)-2-(azepan-1-yl)acetamide
CID 16779269
1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 64780088
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
N-(3-amino-4-methylphenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 60872125
N-(3-amino-4-chlorophenyl)-2-thiomorpholin-4-ylacetamide
CID 28786787

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide (CID 64780082) is 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide is NC(=O)c1cnn(CC(=O)Nc2ccc(Cl)c(N)c2)c1.
What is the InChIKey of 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is DCDMTOWAAIRBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c13-9-2-1-8(3-10(9)14)17-11(19)6-18-5-7(4-16-18)12(15)20/h1-5H,6,14H2,(H2,15,20)(H,17,19).
What are the key properties of 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide?
1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 293.71 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 64780082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).