1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide

C18H24ClN3O2 — CID 111750813

IUPAC1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)N(C)CC(C)(C)O
InChIInChI=1S/C18H24ClN3O2/c1-12-16(17(23)21(5)11-18(3,4)24)13(2)22(20-12)10-14-6-8-15(19)9-7-14/h6-9,24H,10-11H2,1-5H3
InChIKeyPLXMROAXMQSYIJ-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.04
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 111750813) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide
PubChem CID111750813
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)N(C)CC(C)(C)O
InChIInChI=1S/C18H24ClN3O2/c1-12-16(17(23)21(5)11-18(3,4)24)13(2)22(20-12)10-14-6-8-15(19)9-7-14/h6-9,24H,10-11H2,1-5H3
InChIKeyPLXMROAXMQSYIJ-UHFFFAOYSA-N
XLogP3.04
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(4-methoxyphenyl)methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 29219521
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 41225505
2-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63278520
1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 35591804
1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 45052778
1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727449
1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 39858414
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
N-(2-hydroxy-2-methylpropyl)-N,2,6-trimethylbenzamide
CID 113258432
4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 75497734
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide (CID 111750813) is 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)N(C)CC(C)(C)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is PLXMROAXMQSYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12-16(17(23)21(5)11-18(3,4)24)13(2)22(20-12)10-14-6-8-15(19)9-7-14/h6-9,24H,10-11H2,1-5H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 349.86 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-methylpropyl)-N,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 111750813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).