N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide

C14H16BrN3O — CID 973641

IUPACN-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N(C)Cc2ccccc2)n1
InChIInChI=1S/C14H16BrN3O/c1-3-18-10-12(15)13(16-18)14(19)17(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyYKMVOCYJKBOZRO-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.94
Rot. Bonds4

About N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide

N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide (PubChem CID 973641) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide
PubChem CID973641
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N(C)Cc2ccccc2)n1
InChIInChI=1S/C14H16BrN3O/c1-3-18-10-12(15)13(16-18)14(19)17(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyYKMVOCYJKBOZRO-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 891679
1-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]indoline
CID 844287
4-bromo-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 790519
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]indoline
CID 725789
N-(2-bromo-4-methylphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 832004
4-bromo-N-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 892592
2-bromo-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
CID 1225310
4-bromo-1-ethyl-N-(2-fluoro-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 3239332
4-bromo-1,5-dimethyl-N'-(2-methyl-3-phenyl-2-propenylidene)-1H-pyrazole-3-carbohydrazide
CID 6873431
N-(3-{N-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)cyclopentanecarboxamide
CID 9624536
(4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl}methanone
CID 24810866

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide (CID 973641) is N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)N(C)Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide?
The InChIKey is YKMVOCYJKBOZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-3-18-10-12(15)13(16-18)14(19)17(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide?
N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-1-ethyl-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 973641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).