N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C15H14ClN5O3 — CID 71994371

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN5O3/c1-8-14(21(23)24)13(20-19-8)15(22)17-5-4-9-7-18-12-3-2-10(16)6-11(9)12/h2-3,6-7,18H,4-5H2,1H3,(H,17,22)(H,19,20)
InChIKeyMOKJTXMCTFDMBI-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.73
Rot. Bonds5

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 71994371) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID71994371
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN5O3/c1-8-14(21(23)24)13(20-19-8)15(22)17-5-4-9-7-18-12-3-2-10(16)6-11(9)12/h2-3,6-7,18H,4-5H2,1H3,(H,17,22)(H,19,20)
InChIKeyMOKJTXMCTFDMBI-UHFFFAOYSA-N
XLogP2.73
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60614053
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
4-chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 141441300
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 39309401
N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 2038867
5-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 166231909
4-acetamido-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 17271798
5-chloro-2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 2988910
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 124607872
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-ethylpyrazole-4-carboxamide
CID 19589810
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxamide
CID 66832036

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 71994371) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is MOKJTXMCTFDMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-8-14(21(23)24)13(20-19-8)15(22)17-5-4-9-7-18-12-3-2-10(16)6-11(9)12/h2-3,6-7,18H,4-5H2,1H3,(H,17,22)(H,19,20).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 347.76 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 71994371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).