N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide

C17H16ClN3OS — CID 716953

IUPACN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cccs1
InChIInChI=1S/C17H16ClN3OS/c1-11-16(19-17(22)15-4-3-9-23-15)12(2)21(20-11)10-13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyMBSRQCBRRGVEMB-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.52
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 716953) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
PubChem CID716953
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cccs1
InChIInChI=1S/C17H16ClN3OS/c1-11-16(19-17(22)15-4-3-9-23-15)12(2)21(20-11)10-13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyMBSRQCBRRGVEMB-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide (CID 716953) is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cccs1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?
The InChIKey is MBSRQCBRRGVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-11-16(19-17(22)15-4-3-9-23-15)12(2)21(20-11)10-13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 345.86 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 716953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).