4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

C15H15N3O5S — CID 19496137

IUPAC4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2cnn(C)c2C(=O)O)sc2c1CCC2
InChIInChI=1S/C15H15N3O5S/c1-18-11(14(20)21)8(6-16-18)12(19)17-13-10(15(22)23-2)7-4-3-5-9(7)24-13/h6H,3-5H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyJNGZJZYBLABONW-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.71
Rot. Bonds4

About 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496137) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19496137
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2cnn(C)c2C(=O)O)sc2c1CCC2
InChIInChI=1S/C15H15N3O5S/c1-18-11(14(20)21)8(6-16-18)12(19)17-13-10(15(22)23-2)7-4-3-5-9(7)24-13/h6H,3-5H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyJNGZJZYBLABONW-UHFFFAOYSA-N
XLogP1.71
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494178
5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494256
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(2-bromofuran-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 106852854
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55762983
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 19578993
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
butan-2-yl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476107

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19496137) is 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is COC(=O)c1c(NC(=O)c2cnn(C)c2C(=O)O)sc2c1CCC2.
What is the InChIKey of 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is JNGZJZYBLABONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-18-11(14(20)21)8(6-16-18)12(19)17-13-10(15(22)23-2)7-4-3-5-9(7)24-13/h6H,3-5H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 349.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).