N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride

C13H22ClN5O3 — CID 119609982

IUPACN-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c(C(=O)NC2CCCCC2CN)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N5O3.ClH/c1-8-11(18(20)21)12(17(2)16-8)13(19)15-10-6-4-3-5-9(10)7-14;/h9-10H,3-7,14H2,1-2H3,(H,15,19);1H
InChIKeyYXFOPHIMOJBHJK-UHFFFAOYSA-N
MW331.80 g/mol
LogP1.31
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride (PubChem CID 119609982) has the molecular formula C13H22ClN5O3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
PubChem CID119609982
Molecular FormulaC13H22ClN5O3
Molecular Weight331.80 g/mol
Exact Mass331.14
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c(C(=O)NC2CCCCC2CN)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N5O3.ClH/c1-8-11(18(20)21)12(17(2)16-8)13(19)15-10-6-4-3-5-9(10)7-14;/h9-10H,3-7,14H2,1-2H3,(H,15,19);1H
InChIKeyYXFOPHIMOJBHJK-UHFFFAOYSA-N
XLogP1.31
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 119609983
N-cyclopentyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19578053
N-[2-(aminomethyl)cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride
CID 119610682
N-[2-(aminomethyl)cyclopentyl]-1,3-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119600954
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 119611691
N-[2-(aminomethyl)cyclohexyl]-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119610624
N-[2-(aminomethyl)cyclohexyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119612567
N-[2-(hydroxymethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 106364538
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119610117
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119598125
trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
CID 93453939
N-[2-(aminomethyl)cyclopentyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119603106

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride (CID 119609982) is N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride is Cc1nn(C)c(C(=O)NC2CCCCC2CN)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The InChIKey is YXFOPHIMOJBHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3.ClH/c1-8-11(18(20)21)12(17(2)16-8)13(19)15-10-6-4-3-5-9(10)7-14;/h9-10H,3-7,14H2,1-2H3,(H,15,19);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119609982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).