4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide

C14H16BrN3O2 — CID 110907793

IUPAC4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCCC(CO)NC(=O)c1[nH]nc(-c2ccccc2)c1Br
InChIInChI=1S/C14H16BrN3O2/c1-2-10(8-19)16-14(20)13-11(15)12(17-18-13)9-6-4-3-5-7-9/h3-7,10,19H,2,8H2,1H3,(H,16,20)(H,17,18)
InChIKeyCJDJLXYGSUYFCD-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.34
Rot. Bonds5

About 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide

4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 110907793) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID110907793
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCCC(CO)NC(=O)c1[nH]nc(-c2ccccc2)c1Br
InChIInChI=1S/C14H16BrN3O2/c1-2-10(8-19)16-14(20)13-11(15)12(17-18-13)9-6-4-3-5-7-9/h3-7,10,19H,2,8H2,1H3,(H,16,20)(H,17,18)
InChIKeyCJDJLXYGSUYFCD-UHFFFAOYSA-N
XLogP2.34
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
4-bromo-N-[(2R)-2-(ethylamino)propyl]-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 120650090
2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 120528510
N-(1-hydroxybutan-2-yl)-3-phenyl-1,2-oxazole-5-carboxamide
CID 43428096
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
methyl 5-[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoate
CID 60591032
4-bromo-N-[4-(methanesulfonamido)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 60590416
N-[(2R)-1-hydroxybutan-2-yl]-1H-indazole-3-carboxamide
CID 103920152
N-(1-hydroxybutan-2-yl)pyridine-2-carboxamide
CID 43392707
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205416

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide (CID 110907793) is 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide is CCC(CO)NC(=O)c1[nH]nc(-c2ccccc2)c1Br.
What is the InChIKey of 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is CJDJLXYGSUYFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-10(8-19)16-14(20)13-11(15)12(17-18-13)9-6-4-3-5-7-9/h3-7,10,19H,2,8H2,1H3,(H,16,20)(H,17,18).
What are the key properties of 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide?
4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 338.21 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 110907793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).