N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide

C13H13ClN4O2S — CID 841657

IUPACN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C13H13ClN4O2S/c1-18-10(7(14)5-16-18)12(20)17-13-9(11(15)19)6-3-2-4-8(6)21-13/h5H,2-4H2,1H3,(H2,15,19)(H,17,20)
InChIKeyWXVRUORCEWSQKT-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.97
Rot. Bonds3

About N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide

N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 841657) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
PubChem CID841657
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC NameN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C13H13ClN4O2S/c1-18-10(7(14)5-16-18)12(20)17-13-9(11(15)19)6-3-2-4-8(6)21-13/h5H,2-4H2,1H3,(H2,15,19)(H,17,20)
InChIKeyWXVRUORCEWSQKT-UHFFFAOYSA-N
XLogP1.97
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide (CID 841657) is N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The InChIKey is WXVRUORCEWSQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-18-10(7(14)5-16-18)12(20)17-13-9(11(15)19)6-3-2-4-8(6)21-13/h5H,2-4H2,1H3,(H2,15,19)(H,17,20).
What are the key properties of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 324.79 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 841657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).