N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide

C15H18BrN3O — CID 80665367

IUPACN-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)N(CCBr)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18BrN3O/c1-12(2)18(9-8-16)15(20)13-10-17-19(11-13)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3
InChIKeyZCLXNUMOQWVORG-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.12
Rot. Bonds5

About N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide

N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide (PubChem CID 80665367) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
PubChem CID80665367
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)N(CCBr)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18BrN3O/c1-12(2)18(9-8-16)15(20)13-10-17-19(11-13)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3
InChIKeyZCLXNUMOQWVORG-UHFFFAOYSA-N
XLogP3.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
CID 80666261
N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 80664984
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429
N-(2-aminoethyl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 61348348
2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 61022217
N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide
CID 63393118
N-ethyl-N-(3-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 115771673
2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 119954871
N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 95333196

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide (CID 80665367) is N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide is CC(C)N(CCBr)C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is ZCLXNUMOQWVORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-12(2)18(9-8-16)15(20)13-10-17-19(11-13)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide?
N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 80665367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).