N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride

C17H22BrClN4O — CID 119612480

IUPACN-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1[nH]nc(-c2ccccc2)c1Br
InChIInChI=1S/C17H21BrN4O.ClH/c18-14-15(11-6-2-1-3-7-11)21-22-16(14)17(23)20-13-9-5-4-8-12(13)10-19;/h1-3,6-7,12-13H,4-5,8-10,19H2,(H,20,23)(H,21,22);1H
InChIKeyPNCYNIDMZQFYNJ-UHFFFAOYSA-N
MW413.75 g/mol
LogP3.51
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride (PubChem CID 119612480) has the molecular formula C17H22BrClN4O and a molecular weight of 413.75 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride
PubChem CID119612480
Molecular FormulaC17H22BrClN4O
Molecular Weight413.75 g/mol
Exact Mass412.07
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1[nH]nc(-c2ccccc2)c1Br
InChIInChI=1S/C17H21BrN4O.ClH/c18-14-15(11-6-2-1-3-7-11)21-22-16(14)17(23)20-13-9-5-4-8-12(13)10-19;/h1-3,6-7,12-13H,4-5,8-10,19H2,(H,20,23)(H,21,22);1H
InChIKeyPNCYNIDMZQFYNJ-UHFFFAOYSA-N
XLogP3.51
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(3-methylpiperidin-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 120557037
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CID 94903786
N-[2-(aminomethyl)cyclohexyl]-2-methyl-6-phenylpyridine-3-carboxamide;dihydrochloride
CID 119610704
N-[2-(aminomethyl)cyclopentyl]-1,3-diphenylpyrazole-4-carboxamide;hydrochloride
CID 119601120
N-[2-(aminomethyl)cyclohexyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 119609271
N-[2-(aminomethyl)cyclopentyl]-2-phenyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119604930
N-[2-(aminomethyl)cyclohexyl]-2-methylbenzamide;hydrochloride
CID 119609179
N-[2-(aminomethyl)cyclopentyl]-4-benzamidobenzamide;hydrochloride
CID 119603744
N-[2-(aminomethyl)cyclopentyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 119600626
N-[2-(aminomethyl)cyclopentyl]-3-phenylthiophene-2-carboxamide;hydrochloride
CID 119603142
[(1R,2S)-2-(aminomethyl)cyclohexyl]carbamic acid
CID 124566827
[(1S,2R)-2-(aminomethyl)cyclohexyl]carbamic acid
CID 124566826

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride (CID 119612480) is N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)c1[nH]nc(-c2ccccc2)c1Br.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride?
The InChIKey is PNCYNIDMZQFYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O.ClH/c18-14-15(11-6-2-1-3-7-11)21-22-16(14)17(23)20-13-9-5-4-8-12(13)10-19;/h1-3,6-7,12-13H,4-5,8-10,19H2,(H,20,23)(H,21,22);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride has a molecular weight of 413.75 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-bromo-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119612480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).