N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride

C13H24ClN5O3 — CID 119655788

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCCCc1[nH]nc(C(=O)N(C)CC(C)(C)CN)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H23N5O3.ClH/c1-5-6-9-11(18(20)21)10(16-15-9)12(19)17(4)8-13(2,3)7-14;/h5-8,14H2,1-4H3,(H,15,16);1H
InChIKeyZYEGTHQMUYVXQY-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.75
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride (PubChem CID 119655788) has the molecular formula C13H24ClN5O3 and a molecular weight of 333.82 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
PubChem CID119655788
Molecular FormulaC13H24ClN5O3
Molecular Weight333.82 g/mol
Exact Mass333.16
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCCCc1[nH]nc(C(=O)N(C)CC(C)(C)CN)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H23N5O3.ClH/c1-5-6-9-11(18(20)21)10(16-15-9)12(19)17(4)8-13(2,3)7-14;/h5-8,14H2,1-4H3,(H,15,16);1H
InChIKeyZYEGTHQMUYVXQY-UHFFFAOYSA-N
XLogP1.75
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119660238
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 110003901
2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 119350056
N-[2-(methylamino)ethyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 119503128
N-(3-amino-2,2-dimethylpropyl)-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 79651912
4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 119352511
(4-aminopiperidin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119375799
4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119513392
[3-(aminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 119486165
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119655604
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 120604876
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 120810005

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride (CID 119655788) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride is CCCc1[nH]nc(C(=O)N(C)CC(C)(C)CN)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The InChIKey is ZYEGTHQMUYVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3.ClH/c1-5-6-9-11(18(20)21)10(16-15-9)12(19)17(4)8-13(2,3)7-14;/h5-8,14H2,1-4H3,(H,15,16);1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119655788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).