3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide

C14H16ClN3O — CID 658362

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C14H16ClN3O/c1-10(2)17-14(19)12-5-3-4-11(6-12)8-18-9-13(15)7-16-18/h3-7,9-10H,8H2,1-2H3,(H,17,19)
InChIKeyOJCBOIRKIROJEQ-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.72
Rot. Bonds4

About 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide

3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide (PubChem CID 658362) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide
PubChem CID658362
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C14H16ClN3O/c1-10(2)17-14(19)12-5-3-4-11(6-12)8-18-9-13(15)7-16-18/h3-7,9-10H,8H2,1-2H3,(H,17,19)
InChIKeyOJCBOIRKIROJEQ-UHFFFAOYSA-N
XLogP2.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrazole, 4-chloro-1-(2-methylbenzoyl)-
CID 577102
4-chloro-1-(4-fluorobenzoyl)-1H-pyrazole
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4-[(4-Chloro-1H-pyrazol-1-yl)methyl]benzohydrazide
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4-chloro-1-ethyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
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3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-cyclohexylbenzamide
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3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-isobutylbenzamide
CID 3238106
1-(4-Tert-butylbenzoyl)-4-chloro-1H-pyrazole
CID 674639
4-chloro-N'-[(1-ethyl-1H-pyrazol-4-yl)methylene]benzohydrazide
CID 5410821
Nalpha-Benzoyl-N-(cyanomethyl)-3-(1-methyl-1H-pyrazol-4-yl)-L-phenylalaninamide
CID 45268499
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-cyclohexylbenzamide
CID 891700
3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-cyclohexylbenzamide
CID 2164581

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide (CID 658362) is 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide?
The InChIKey is OJCBOIRKIROJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10(2)17-14(19)12-5-3-4-11(6-12)8-18-9-13(15)7-16-18/h3-7,9-10H,8H2,1-2H3,(H,17,19).
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide?
3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 277.75 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 658362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).