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

C12H12BrN5O2 — CID 64780088

IUPAC1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(CC(=O)Nc2ccc(N)cc2Br)c1
InChIInChI=1S/C12H12BrN5O2/c13-9-3-8(14)1-2-10(9)17-11(19)6-18-5-7(4-16-18)12(15)20/h1-5H,6,14H2,(H2,15,20)(H,17,19)
InChIKeyHAYHIBTWNSJTJA-UHFFFAOYSA-N
MW338.17 g/mol
LogP0.97
Rot. Bonds4

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

1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 64780088) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID64780088
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(CC(=O)Nc2ccc(N)cc2Br)c1
InChIInChI=1S/C12H12BrN5O2/c13-9-3-8(14)1-2-10(9)17-11(19)6-18-5-7(4-16-18)12(15)20/h1-5H,6,14H2,(H2,15,20)(H,17,19)
InChIKeyHAYHIBTWNSJTJA-UHFFFAOYSA-N
XLogP0.97
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 50.97
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

2-(4-aminopyrazol-1-yl)-N-(2-bromo-4-chlorophenyl)acetamide
CID 81262636
1-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 64780467
N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 62951789
1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 64780082
N-(4-amino-2-bromophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 43575163
N-(4-amino-2-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 43581094
1-[2-(methylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 130605298
N-(4-amino-2-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43376162
N-(4-amino-2-bromophenyl)-2-(2-methylimidazol-1-yl)acetamide
CID 43376146
N-(4-amino-2-bromophenyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
CID 66309265
2-(4-aminopyrazol-1-yl)-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
CID 60790791
N-(4-amino-2-bromophenyl)butanamide
CID 43549445

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide (CID 64780088) is 1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide is NC(=O)c1cnn(CC(=O)Nc2ccc(N)cc2Br)c1.
What is the InChIKey of 1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is HAYHIBTWNSJTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c13-9-3-8(14)1-2-10(9)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-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide?
1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 338.17 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-2-bromoanilino)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 64780088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).