1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide

C18H22BrN3O — CID 31942281

IUPAC1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C18H22BrN3O/c1-13-17(18(23)21-15-6-4-2-3-5-7-15)12-20-22(13)16-10-8-14(19)9-11-16/h8-12,15H,2-7H2,1H3,(H,21,23)
InChIKeyPVFRKGQPABEUSJ-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.40
Rot. Bonds3

About 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide

1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide (PubChem CID 31942281) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
PubChem CID31942281
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C18H22BrN3O/c1-13-17(18(23)21-15-6-4-2-3-5-7-15)12-20-22(13)16-10-8-14(19)9-11-16/h8-12,15H,2-7H2,1H3,(H,21,23)
InChIKeyPVFRKGQPABEUSJ-UHFFFAOYSA-N
XLogP4.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminocyclohexyl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
CID 119476425
1-(4-bromophenyl)-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119426369
1-(4-bromophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451537
cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678653
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119457050
tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731132
1-(4-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-methylpyrazole-4-carboxamide
CID 55959425
5-chloro-N-cyclohexyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 58433770
1-(4-fluorophenyl)-5-methyl-N-piperidin-4-ylpyrazole-4-carboxamide
CID 119387105
5-methyl-1-phenyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119427580
1-(4-fluorophenyl)-5-methyl-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119387104
1-(4-bromophenyl)-5-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)pyrazole-4-carboxamide
CID 55803274

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide (CID 31942281) is 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NC2CCCCCC2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide?
The InChIKey is PVFRKGQPABEUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-13-17(18(23)21-15-6-4-2-3-5-7-15)12-20-22(13)16-10-8-14(19)9-11-16/h8-12,15H,2-7H2,1H3,(H,21,23).
What are the key properties of 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide?
1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide has a molecular weight of 376.30 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 31942281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).