N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide

C15H18ClN3O — CID 139497527

IUPACN-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cnn(-c2ccccc2)c1CCl
InChIInChI=1S/C15H18ClN3O/c1-15(2,3)18-14(20)12-10-17-19(13(12)9-16)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,20)
InChIKeyDCZFRYVSZJCMCN-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.14
Rot. Bonds3

About N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide

N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 139497527) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide
PubChem CID139497527
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cnn(-c2ccccc2)c1CCl
InChIInChI=1S/C15H18ClN3O/c1-15(2,3)18-14(20)12-10-17-19(13(12)9-16)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,20)
InChIKeyDCZFRYVSZJCMCN-UHFFFAOYSA-N
XLogP3.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(2-methylbutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 46554811
5-ethyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-phenylpyrazole-4-carboxamide
CID 111436240
N-tert-butyl-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 47166966
5-ethyl-N-(2-methylsulfonylethyl)-1-phenylpyrazole-4-carboxamide
CID 60545454
N-(3,4-dimethylphenyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 46577913
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
CID 91654872
N-(2-hydroxy-2-phenylpropyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 111335159
N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55990233
5-ethyl-N-(2-hydroxy-3-phenylpropyl)-1-phenylpyrazole-4-carboxamide
CID 111102770
N-[4-(4-chloroanilino)-4-oxobutyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55946238
N'-benzoyl-5-ethyl-1-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 46582435
tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55866016

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide (CID 139497527) is N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide is CC(C)(C)NC(=O)c1cnn(-c2ccccc2)c1CCl.
What is the InChIKey of N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is DCZFRYVSZJCMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-15(2,3)18-14(20)12-10-17-19(13(12)9-16)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,20).
What are the key properties of N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide?
N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 291.78 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 139497527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).