4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide

C19H18N6O3S — CID 19494936

IUPAC4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
SMILESCCCn1c(NC(=O)c2cc(Cn3cc([N+](=O)[O-])cn3)cs2)nc2ccccc21
InChIInChI=1S/C19H18N6O3S/c1-2-7-24-16-6-4-3-5-15(16)21-19(24)22-18(26)17-8-13(12-29-17)10-23-11-14(9-20-23)25(27)28/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,21,22,26)
InChIKeyAMWXLPPEJLKYRR-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.91
Rot. Bonds7

About 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide

4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide (PubChem CID 19494936) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
PubChem CID19494936
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
SMILESCCCn1c(NC(=O)c2cc(Cn3cc([N+](=O)[O-])cn3)cs2)nc2ccccc21
InChIInChI=1S/C19H18N6O3S/c1-2-7-24-16-6-4-3-5-15(16)21-19(24)22-18(26)17-8-13(12-29-17)10-23-11-14(9-20-23)25(27)28/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,21,22,26)
InChIKeyAMWXLPPEJLKYRR-UHFFFAOYSA-N
XLogP3.91
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide
CID 19494908
4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
CID 19494898
4-[(4-methylphenoxy)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
CID 19493010
N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496603
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494878
N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494949
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494890
2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid
CID 56690839
2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 46686317
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494971
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-(1-propylbenzimidazol-2-yl)-1,2-oxazole-3-carboxamide
CID 19442053
2,4-difluoro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 40589359

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide (CID 19494936) is 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide is CCCn1c(NC(=O)c2cc(Cn3cc([N+](=O)[O-])cn3)cs2)nc2ccccc21.
What is the InChIKey of 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide?
The InChIKey is AMWXLPPEJLKYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-2-7-24-16-6-4-3-5-15(16)21-19(24)22-18(26)17-8-13(12-29-17)10-23-11-14(9-20-23)25(27)28/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,21,22,26).
What are the key properties of 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide?
4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19494936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).