4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H22BrN3O2 — CID 56566879

IUPAC4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCCCCOc1ccccc1NC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H22BrN3O2/c1-4-5-10-23-13-9-7-6-8-12(13)19-17(22)16-14(18)15(11(2)3)20-21-16/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyIVRGPVHZYYSNMP-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.73
Rot. Bonds7

About 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56566879) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56566879
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCCCCOc1ccccc1NC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H22BrN3O2/c1-4-5-10-23-13-9-7-6-8-12(13)19-17(22)16-14(18)15(11(2)3)20-21-16/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyIVRGPVHZYYSNMP-UHFFFAOYSA-N
XLogP4.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-(2-phenoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56559943
4-amino-N-(2-ethoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62077048
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
4-bromo-N-[3-(4-fluorophenoxy)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564910
1,3-bis(2-butoxyphenyl)urea
CID 17170447
4-bromo-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564949
N-(2-butoxyphenyl)-3-methylbutanamide
CID 19204184
N-(2-butoxyphenyl)propanamide
CID 15943029
2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001702
2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001704
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001703
4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56566997

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56566879) is 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is CCCCOc1ccccc1NC(=O)c1n[nH]c(C(C)C)c1Br.
What is the InChIKey of 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is IVRGPVHZYYSNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-4-5-10-23-13-9-7-6-8-12(13)19-17(22)16-14(18)15(11(2)3)20-21-16/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 380.29 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56566879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).