1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide

C16H15BrN6O2 — CID 164608998

IUPAC1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide
SMILESCC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C16H15BrN6O2/c1-11(24)19-14-8-18-23(9-14)10-22-7-6-15(21-22)16(25)20-13-4-2-12(17)3-5-13/h2-9H,10H2,1H3,(H,19,24)(H,20,25)
InChIKeyBPVBWFABOLBAQN-UHFFFAOYSA-N
MW403.24 g/mol
LogP2.56
Rot. Bonds5

About 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide

1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide (PubChem CID 164608998) has the molecular formula C16H15BrN6O2 and a molecular weight of 403.24 g/mol. Its IUPAC name is 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide
PubChem CID164608998
Molecular FormulaC16H15BrN6O2
Molecular Weight403.24 g/mol
Exact Mass402.04
IUPAC Name1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide
SMILESCC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C16H15BrN6O2/c1-11(24)19-14-8-18-23(9-14)10-22-7-6-15(21-22)16(25)20-13-4-2-12(17)3-5-13/h2-9H,10H2,1H3,(H,19,24)(H,20,25)
InChIKeyBPVBWFABOLBAQN-UHFFFAOYSA-N
XLogP2.56
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide (CID 164608998) is 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide is CC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(Br)cc3)n2)c1.
What is the InChIKey of 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide?
The InChIKey is BPVBWFABOLBAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O2/c1-11(24)19-14-8-18-23(9-14)10-22-7-6-15(21-22)16(25)20-13-4-2-12(17)3-5-13/h2-9H,10H2,1H3,(H,19,24)(H,20,25).
What are the key properties of 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide?
1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide has a molecular weight of 403.24 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetamidopyrazol-1-yl)methyl]-N-(4-bromophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 164608998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).