N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide

C20H15N5O3 — CID 166393655

IUPACN-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc2ccccc2c(NC(=O)c2ccn(-c3ccccc3[N+](=O)[O-])n2)n1
InChIInChI=1S/C20H15N5O3/c1-13-12-14-6-2-3-7-15(14)19(21-13)22-20(26)16-10-11-24(23-16)17-8-4-5-9-18(17)25(27)28/h2-12H,1H3,(H,21,22,26)
InChIKeyCTJAXPPRANINSC-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.89
Rot. Bonds4

About N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide

N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 166393655) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
PubChem CID166393655
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC NameN-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc2ccccc2c(NC(=O)c2ccn(-c3ccccc3[N+](=O)[O-])n2)n1
InChIInChI=1S/C20H15N5O3/c1-13-12-14-6-2-3-7-15(14)19(21-13)22-20(26)16-10-11-24(23-16)17-8-4-5-9-18(17)25(27)28/h2-12H,1H3,(H,21,22,26)
InChIKeyCTJAXPPRANINSC-UHFFFAOYSA-N
XLogP3.89
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
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-amino-2-oxoethyl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 64590610
1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 64590411
N-[1-(2-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615576
N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 110002007
4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120688303
N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 111459399
4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120689207
N-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrazole-3-carboxamide
CID 55648066
N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide
CID 78894647
1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 62098951
1-(2-fluorophenyl)-N-(2-methyl-1H-indol-5-yl)pyrazole-3-carboxamide
CID 78866415
1-(2-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-6-yl)pyrazole-3-carboxamide
CID 86980706

Frequently Asked Questions

What is the IUPAC name of N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide (CID 166393655) is N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide is Cc1cc2ccccc2c(NC(=O)c2ccn(-c3ccccc3[N+](=O)[O-])n2)n1.
What is the InChIKey of N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is CTJAXPPRANINSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-13-12-14-6-2-3-7-15(14)19(21-13)22-20(26)16-10-11-24(23-16)17-8-4-5-9-18(17)25(27)28/h2-12H,1H3,(H,21,22,26).
What are the key properties of N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide?
N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 373.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 166393655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).