3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide

C12H11BrN4O2 — CID 71909145

IUPAC3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(N)=O)c(NC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN4O2/c1-17-6-9(10(14)18)11(16-17)15-12(19)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,18)(H,15,16,19)
InChIKeyAVFHDFVZAIOWSQ-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.53
Rot. Bonds3

About 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide

3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide (PubChem CID 71909145) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide
PubChem CID71909145
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(N)=O)c(NC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN4O2/c1-17-6-9(10(14)18)11(16-17)15-12(19)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,18)(H,15,16,19)
InChIKeyAVFHDFVZAIOWSQ-UHFFFAOYSA-N
XLogP1.53
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide (CID 71909145) is 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide is Cn1cc(C(N)=O)c(NC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide?
The InChIKey is AVFHDFVZAIOWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-17-6-9(10(14)18)11(16-17)15-12(19)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,18)(H,15,16,19).
What are the key properties of 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide?
3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide has a molecular weight of 323.15 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromobenzoyl)amino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 71909145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).