N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide

C15H16BrN3O — CID 80666261

IUPACN-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
SMILESO=C(c1cnn(-c2ccccc2)c1)N(CCBr)C1CC1
InChIInChI=1S/C15H16BrN3O/c16-8-9-18(13-6-7-13)15(20)12-10-17-19(11-12)14-4-2-1-3-5-14/h1-5,10-11,13H,6-9H2
InChIKeyJXDFYZYYTRFZLN-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.87
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide

N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide (PubChem CID 80666261) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
PubChem CID80666261
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
SMILESO=C(c1cnn(-c2ccccc2)c1)N(CCBr)C1CC1
InChIInChI=1S/C15H16BrN3O/c16-8-9-18(13-6-7-13)15(20)12-10-17-19(11-12)14-4-2-1-3-5-14/h1-5,10-11,13H,6-9H2
InChIKeyJXDFYZYYTRFZLN-UHFFFAOYSA-N
XLogP2.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.87
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-cyclopropyl-N-(2-hydroxyethyl)-1-phenylpyrazole-4-carboxamide
CID 43576931
N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 80665367
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195523
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 134012568
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
N-methyl-1-phenyl-N-piperidin-4-ylpyrazole-4-carboxamide
CID 43602271
3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212309
N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 95333196
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
N-[(1S)-1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
CID 51956049
1-(4-chlorophenyl)-N-piperidin-4-yl-N-propylpyrazole-4-carboxamide
CID 119825391
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 38832303

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide (CID 80666261) is N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide is O=C(c1cnn(-c2ccccc2)c1)N(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is JXDFYZYYTRFZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c16-8-9-18(13-6-7-13)15(20)12-10-17-19(11-12)14-4-2-1-3-5-14/h1-5,10-11,13H,6-9H2.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide?
N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 334.22 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 80666261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).