N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride

C14H18ClN5O3 — CID 119432211

IUPACN-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-15-7-2-8-16-14(20)11-9-17-18(10-11)12-3-5-13(6-4-12)19(21)22;/h3-6,9-10,15H,2,7-8H2,1H3,(H,16,20);1H
InChIKeyJWFYCXNOGFJLAN-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.54
Rot. Bonds7

About N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride

N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 119432211) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID119432211
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC NameN-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-15-7-2-8-16-14(20)11-9-17-18(10-11)12-3-5-13(6-4-12)19(21)22;/h3-6,9-10,15H,2,7-8H2,1H3,(H,16,20);1H
InChIKeyJWFYCXNOGFJLAN-UHFFFAOYSA-N
XLogP1.54
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55907257
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 60511369
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
N-methyl-3-[1-(4-nitrophenyl)pyrazol-4-yl]propan-1-amine
CID 62718939
1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
CID 55803139
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47057548
N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55756772
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55702555
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55784998
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 52502885

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride (CID 119432211) is N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride is CNCCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is JWFYCXNOGFJLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.ClH/c1-15-7-2-8-16-14(20)11-9-17-18(10-11)12-3-5-13(6-4-12)19(21)22;/h3-6,9-10,15H,2,7-8H2,1H3,(H,16,20);1H.
What are the key properties of N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride?
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119432211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).