N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide

C15H18ClN3O — CID 114300222

IUPACN-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NC(CCl)c1ccccc1
InChIInChI=1S/C15H18ClN3O/c1-3-19-14(9-11(2)18-19)15(20)17-13(10-16)12-7-5-4-6-8-12/h4-9,13H,3,10H2,1-2H3,(H,17,20)
InChIKeyNZUJFRQNTSVHRQ-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.92
Rot. Bonds5

About N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide

N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 114300222) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID114300222
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NC(CCl)c1ccccc1
InChIInChI=1S/C15H18ClN3O/c1-3-19-14(9-11(2)18-19)15(20)17-13(10-16)12-7-5-4-6-8-12/h4-9,13H,3,10H2,1-2H3,(H,17,20)
InChIKeyNZUJFRQNTSVHRQ-UHFFFAOYSA-N
XLogP2.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.92
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

3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
CID 113415859
N-(1-aminobutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66121273
(2R)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750940
2-ethyl-5-methyl-N-[4-(1-phenylethoxy)-2-pyridinyl]pyrazole-3-carboxamide
CID 136554370
2-ethyl-5-methyl-N-[3-(methylamino)-4-phenylpentyl]pyrazole-3-carboxamide
CID 123556874
2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]-5-methylpyrazole-3-carboxamide
CID 103919961
(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid
CID 66126115
2-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]-5-methylpyrazole-3-carboxamide
CID 96539646
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propanoate
CID 66122439
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methoxypropanoic acid
CID 81077130
N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 114300138
2-ethyl-5-methyl-N-[1-(4-pyridin-4-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 71983834

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide (CID 114300222) is N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NC(CCl)c1ccccc1.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is NZUJFRQNTSVHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-19-14(9-11(2)18-19)15(20)17-13(10-16)12-7-5-4-6-8-12/h4-9,13H,3,10H2,1-2H3,(H,17,20).
What are the key properties of N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide?
N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 291.78 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 114300222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).