N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide

C15H18N4O2S — CID 1222859

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)n1
InChIInChI=1S/C15H18N4O2S/c1-19-8-7-10(18-19)14(21)17-15-12(13(16)20)9-5-3-2-4-6-11(9)22-15/h7-8H,2-6H2,1H3,(H2,16,20)(H,17,21)
InChIKeyVUHKZDIOVFRMJI-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.10
Rot. Bonds3

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 1222859) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID1222859
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)n1
InChIInChI=1S/C15H18N4O2S/c1-19-8-7-10(18-19)14(21)17-15-12(13(16)20)9-5-3-2-4-6-11(9)22-15/h7-8H,2-6H2,1H3,(H2,16,20)(H,17,21)
InChIKeyVUHKZDIOVFRMJI-UHFFFAOYSA-N
XLogP2.10
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide (CID 1222859) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)n1.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is VUHKZDIOVFRMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-19-8-7-10(18-19)14(21)17-15-12(13(16)20)9-5-3-2-4-6-11(9)22-15/h7-8H,2-6H2,1H3,(H2,16,20)(H,17,21).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1222859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).