1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide

C18H15N5O4S — CID 154800440

IUPAC1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C(=O)c2cccnc2)CCC3)n1
InChIInChI=1S/C18H15N5O4S/c1-22-9-12(23(26)27)15(21-22)17(25)20-18-14(11-5-2-6-13(11)28-18)16(24)10-4-3-7-19-8-10/h3-4,7-9H,2,5-6H2,1H3,(H,20,25)
InChIKeyYHDVQQBQQUVTQN-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.76
Rot. Bonds5

About 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide

1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 154800440) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide
PubChem CID154800440
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C(=O)c2cccnc2)CCC3)n1
InChIInChI=1S/C18H15N5O4S/c1-22-9-12(23(26)27)15(21-22)17(25)20-18-14(11-5-2-6-13(11)28-18)16(24)10-4-3-7-19-8-10/h3-4,7-9H,2,5-6H2,1H3,(H,20,25)
InChIKeyYHDVQQBQQUVTQN-UHFFFAOYSA-N
XLogP2.76
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.76
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

1-methyl-5-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
CID 167764520
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 999051
butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19263907
1-methyl-5-nitro-N-[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrrole-2-carboxamide
CID 167835046
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297726
4-bromo-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
CID 1000913
N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 17172854
N-[3-(piperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 119402303
N-[3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 60575647
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 119351514

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide (CID 154800440) is 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C(=O)c2cccnc2)CCC3)n1.
What is the InChIKey of 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide?
The InChIKey is YHDVQQBQQUVTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-22-9-12(23(26)27)15(21-22)17(25)20-18-14(11-5-2-6-13(11)28-18)16(24)10-4-3-7-19-8-10/h3-4,7-9H,2,5-6H2,1H3,(H,20,25).
What are the key properties of 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide?
1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide has a molecular weight of 397.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 154800440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).