4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide

C21H19N5O3S — CID 19496745

IUPAC4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C21H19N5O3S/c1-15(17-5-4-6-18(12-17)24-8-2-3-9-24)22-21(27)19-11-16(14-30-19)13-25-10-7-20(23-25)26(28)29/h2-12,14-15H,13H2,1H3,(H,22,27)
InChIKeyUXBPOWPXFLULAE-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.18
Rot. Bonds7

About 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide

4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 19496745) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
PubChem CID19496745
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C21H19N5O3S/c1-15(17-5-4-6-18(12-17)24-8-2-3-9-24)22-21(27)19-11-16(14-30-19)13-25-10-7-20(23-25)26(28)29/h2-12,14-15H,13H2,1H3,(H,22,27)
InChIKeyUXBPOWPXFLULAE-UHFFFAOYSA-N
XLogP4.18
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(4-tert-butylphenyl)ethyl]-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496722
N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496708
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 19442599
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496619
N-(3,5-dichloro-2-pyridinyl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496683
3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
CID 4865410
3-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]propanamide
CID 19558171
1-(phenoxymethyl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19271197
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
2,5-dimethyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19481371
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide (CID 19496745) is 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide is CC(NC(=O)c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)c1cccc(-n2cccc2)c1.
What is the InChIKey of 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is UXBPOWPXFLULAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-15(17-5-4-6-18(12-17)24-8-2-3-9-24)22-21(27)19-11-16(14-30-19)13-25-10-7-20(23-25)26(28)29/h2-12,14-15H,13H2,1H3,(H,22,27).
What are the key properties of 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide?
4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).