N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

C20H16N6O3 — CID 3431156

IUPACN-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCc1[nH]c2ccccc2c1C=NNC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C20H16N6O3/c1-12-16(15-7-2-3-8-17(15)22-12)11-21-25-20(27)19-10-18(23-24-19)13-5-4-6-14(9-13)26(28)29/h2-11,22H,1H3,(H,23,24)(H,25,27)
InChIKeySEFHTQGGVXVVGL-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.54
Rot. Bonds5

About N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 3431156) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID3431156
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC NameN-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCc1[nH]c2ccccc2c1C=NNC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C20H16N6O3/c1-12-16(15-7-2-3-8-17(15)22-12)11-21-25-20(27)19-10-18(23-24-19)13-5-4-6-14(9-13)26(28)29/h2-11,22H,1H3,(H,23,24)(H,25,27)
InChIKeySEFHTQGGVXVVGL-UHFFFAOYSA-N
XLogP3.54
TPSA129.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 86261450
3-(3,4-dichlorophenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136915483
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 1185166
3-(1H-indol-3-yl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135954578
N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 4278575
3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135590888
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 6862320
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136820467
N-(furan-2-ylmethylideneamino)-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 828981
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 136915601
3-(3-methoxyphenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6862425
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide
CID 136899350

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 3431156) is N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is Cc1[nH]c2ccccc2c1C=NNC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SEFHTQGGVXVVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-12-16(15-7-2-3-8-17(15)22-12)11-21-25-20(27)19-10-18(23-24-19)13-5-4-6-14(9-13)26(28)29/h2-11,22H,1H3,(H,23,24)(H,25,27).
What are the key properties of N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3431156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).