N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride

C16H23ClN4O — CID 119498889

IUPACN-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NCCC(C)N)cnn1Cc1ccccc1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-12(17)8-9-18-16(21)15-10-19-20(13(15)2)11-14-6-4-3-5-7-14;/h3-7,10,12H,8-9,11,17H2,1-2H3,(H,18,21);1H
InChIKeyZWLGNRVNPOFKMN-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.13
Rot. Bonds6

About N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride

N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride (PubChem CID 119498889) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
PubChem CID119498889
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC NameN-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NCCC(C)N)cnn1Cc1ccccc1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-12(17)8-9-18-16(21)15-10-19-20(13(15)2)11-14-6-4-3-5-7-14;/h3-7,10,12H,8-9,11,17H2,1-2H3,(H,18,21);1H
InChIKeyZWLGNRVNPOFKMN-UHFFFAOYSA-N
XLogP2.13
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[2-(ethylamino)ethyl]-5-methylpyrazole-4-carboxamide
CID 119508720
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119526949
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119643219
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
N-(1-aminopropan-2-yl)-1-benzyl-N,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119584582
1-benzyl-N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methylpyrazole-4-carboxamide
CID 86848638
N-(3-aminobutyl)-5-cyclopropyl-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119498276
N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide
CID 166198105
tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate
CID 86956613
N-(3-aminobutyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide;hydrochloride
CID 119496336
N,1-dibenzyl-5-methyl-N-(1-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 86897660

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride (CID 119498889) is N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride is Cc1c(C(=O)NCCC(C)N)cnn1Cc1ccccc1.Cl.
What is the InChIKey of N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is ZWLGNRVNPOFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.ClH/c1-12(17)8-9-18-16(21)15-10-19-20(13(15)2)11-14-6-4-3-5-7-14;/h3-7,10,12H,8-9,11,17H2,1-2H3,(H,18,21);1H.
What are the key properties of N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride?
N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119498889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).