N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide

C14H16BrN3O — CID 80664984

IUPACN-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCC(Br)CN(C)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H16BrN3O/c1-11(15)9-17(2)14(19)12-8-16-18(10-12)13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3
InChIKeyNENHGGAXFRZUAX-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.73
Rot. Bonds4

About N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide

N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 80664984) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID80664984
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCC(Br)CN(C)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H16BrN3O/c1-11(15)9-17(2)14(19)12-8-16-18(10-12)13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3
InChIKeyNENHGGAXFRZUAX-UHFFFAOYSA-N
XLogP2.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.73
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,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
N-(2-bromopropyl)-N,1-dimethylpyrazole-4-carboxamide
CID 80664990
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
N-methyl-N-[(2-methylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 18114053
N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 80665367
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 76929282
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119655061
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314
N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
N-(2-aminoethyl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 61348348
2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 61022217

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide (CID 80664984) is N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide is CC(Br)CN(C)C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is NENHGGAXFRZUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-11(15)9-17(2)14(19)12-8-16-18(10-12)13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3.
What are the key properties of N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 80664984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).