3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide

C18H22ClN3O2 — CID 59678617

IUPAC3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCC(=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C18H22ClN3O2/c1-11(23)15-14(19)16(22(5)21-15)17(24)20-10-12-6-8-13(9-7-12)18(2,3)4/h6-9H,10H2,1-5H3,(H,20,24)
InChIKeyHJQKDEHHKWKFPC-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.50
Rot. Bonds4

About 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide

3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 59678617) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
PubChem CID59678617
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCC(=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C18H22ClN3O2/c1-11(23)15-14(19)16(22(5)21-15)17(24)20-10-12-6-8-13(9-7-12)18(2,3)4/h6-9H,10H2,1-5H3,(H,20,24)
InChIKeyHJQKDEHHKWKFPC-UHFFFAOYSA-N
XLogP3.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 14460888
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
CID 24865553
1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite
CID 143094995
4-acetamido-N-[(4-tert-butylphenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 14460811
[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate
CID 163754005
4-chloro-3-ethyl-N-[(4-ethylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460827
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008416
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-5-pyrrol-1-ylpyrrole-2-carboxamide
CID 70157702
4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460836
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide (CID 59678617) is 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide is CC(=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The InChIKey is HJQKDEHHKWKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-11(23)15-14(19)16(22(5)21-15)17(24)20-10-12-6-8-13(9-7-12)18(2,3)4/h6-9H,10H2,1-5H3,(H,20,24).
What are the key properties of 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide?
3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 59678617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).