N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

C14H16BrN3O — CID 54896629

IUPACN-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O/c1-8(11-5-4-6-12(15)7-11)16-14(19)13-9(2)17-18-10(13)3/h4-8H,1-3H3,(H,16,19)(H,17,18)
InChIKeyDNVLBACGZYFESA-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.28
Rot. Bonds3

About N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 54896629) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID54896629
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O/c1-8(11-5-4-6-12(15)7-11)16-14(19)13-9(2)17-18-10(13)3/h4-8H,1-3H3,(H,16,19)(H,17,18)
InChIKeyDNVLBACGZYFESA-UHFFFAOYSA-N
XLogP3.28
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81381287
N-[1-(3-bromophenyl)ethyl]pyrimidine-5-carboxamide
CID 113434406
N-[1-(3-bromophenyl)ethyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 60739691
2-amino-N-[1-(3-bromophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55115157
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-(2-hydroxy-1-phenylethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 55159643
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
N-[1-(2,5-difluorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61276301
4-acetyl-N-[1-(3-bromophenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60506259
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
N-[1-(3-bromophenyl)ethyl]-3-iodobenzamide
CID 63531674

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide (CID 54896629) is N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)NC(C)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is DNVLBACGZYFESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-8(11-5-4-6-12(15)7-11)16-14(19)13-9(2)17-18-10(13)3/h4-8H,1-3H3,(H,16,19)(H,17,18).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?
N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 54896629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).