N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide

C16H20ClN3O — CID 102811397

IUPACN-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NC(C)(CCl)c1ccccc1
InChIInChI=1S/C16H20ClN3O/c1-4-14-13(10-20(3)19-14)15(21)18-16(2,11-17)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,18,21)
InChIKeyDDSXIXBMKKIJAS-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.87
Rot. Bonds5

About N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide

N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102811397) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102811397
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC NameN-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NC(C)(CCl)c1ccccc1
InChIInChI=1S/C16H20ClN3O/c1-4-14-13(10-20(3)19-14)15(21)18-16(2,11-17)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,18,21)
InChIKeyDDSXIXBMKKIJAS-UHFFFAOYSA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.87
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

2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 102810141
N-(1-amino-2-phenylpropan-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802495
3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 102810224
N-(1-chloro-2-phenylpropan-2-yl)-2,6-dimethylpyridine-3-carboxamide
CID 105059720
N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide
CID 105059721
N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811344
N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyridine-3-carboxamide
CID 105059848
2-chloro-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 105059808
3-ethyl-1-methyl-N-phenylmethoxypyrazole-4-carboxamide
CID 103893398
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
2-bromo-N-(1-chloro-2-phenylpropan-2-yl)furan-3-carboxamide
CID 106856236
2-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 107984063

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102811397) is N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NC(C)(CCl)c1ccccc1.
What is the InChIKey of N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is DDSXIXBMKKIJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-4-14-13(10-20(3)19-14)15(21)18-16(2,11-17)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,18,21).
What are the key properties of N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide?
N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 305.81 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102811397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).