N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C20H17N5O3 — CID 55702555

IUPACN-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17N5O3/c26-20(21-10-9-14-11-22-19-4-2-1-3-18(14)19)15-12-23-24(13-15)16-5-7-17(8-6-16)25(27)28/h1-8,11-13,22H,9-10H2,(H,21,26)
InChIKeyATRMOHKQDZDFNK-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.23
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55702555) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55702555
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17N5O3/c26-20(21-10-9-14-11-22-19-4-2-1-3-18(14)19)15-12-23-24(13-15)16-5-7-17(8-6-16)25(27)28/h1-8,11-13,22H,9-10H2,(H,21,26)
InChIKeyATRMOHKQDZDFNK-UHFFFAOYSA-N
XLogP3.23
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.23
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-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 60511369
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[2-(1H-indol-3-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 24512620
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 23610505
N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 2038867
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875965
N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55907257
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55702555) is N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is ATRMOHKQDZDFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c26-20(21-10-9-14-11-22-19-4-2-1-3-18(14)19)15-12-23-24(13-15)16-5-7-17(8-6-16)25(27)28/h1-8,11-13,22H,9-10H2,(H,21,26).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55702555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).