N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

C17H18ClN3OS — CID 5307703

IUPACN-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIInChI=1S/C17H18ClN3OS/c1-3-4-9-19-16(22)14-10-13-15(20-21(2)17(13)23-14)11-5-7-12(18)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,19,22)
InChIKeyVTRJZFQRCCPLCU-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.49
Rot. Bonds5

About N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 5307703) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID5307703
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC NameN-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIInChI=1S/C17H18ClN3OS/c1-3-4-9-19-16(22)14-10-13-15(20-21(2)17(13)23-14)11-5-7-12(18)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,19,22)
InChIKeyVTRJZFQRCCPLCU-UHFFFAOYSA-N
XLogP4.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 5307703) is N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is CCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1.
What is the InChIKey of N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is VTRJZFQRCCPLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-3-4-9-19-16(22)14-10-13-15(20-21(2)17(13)23-14)11-5-7-12(18)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,19,22).
What are the key properties of N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 347.87 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 5307703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).