N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride

C16H22ClN5O3 — CID 119642145

IUPACN-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.Cl
InChIInChI=1S/C16H21N5O3.ClH/c1-3-16(17,4-2)11-18-15(22)14-9-10-20(19-14)12-5-7-13(8-6-12)21(23)24;/h5-10H,3-4,11,17H2,1-2H3,(H,18,22);1H
InChIKeyPMLQYTTYBOJSGB-UHFFFAOYSA-N
MW367.84 g/mol
LogP2.45
Rot. Bonds7

About N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride

N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride (PubChem CID 119642145) has the molecular formula C16H22ClN5O3 and a molecular weight of 367.84 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
PubChem CID119642145
Molecular FormulaC16H22ClN5O3
Molecular Weight367.84 g/mol
Exact Mass367.14
IUPAC NameN-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.Cl
InChIInChI=1S/C16H21N5O3.ClH/c1-3-16(17,4-2)11-18-15(22)14-9-10-20(19-14)12-5-7-13(8-6-12)21(23)24;/h5-10H,3-4,11,17H2,1-2H3,(H,18,22);1H
InChIKeyPMLQYTTYBOJSGB-UHFFFAOYSA-N
XLogP2.45
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 52.45
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-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 49365594
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide;hydrochloride
CID 119642438
N-(1-aminopropan-2-yl)-N-methyl-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119583620
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide
CID 81484734
N-(2-amino-2-ethylbutyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 119643273
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628
N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119640742
1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide
CID 55994496

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride (CID 119642145) is N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride is CCC(N)(CC)CNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The InChIKey is PMLQYTTYBOJSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3.ClH/c1-3-16(17,4-2)11-18-15(22)14-9-10-20(19-14)12-5-7-13(8-6-12)21(23)24;/h5-10H,3-4,11,17H2,1-2H3,(H,18,22);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride has a molecular weight of 367.84 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119642145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).