N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide

C23H20FN3OS — CID 31799011

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H20FN3OS/c1-26(14-18-13-25-27(16-18)15-17-5-3-2-4-6-17)23(28)22-12-11-21(29-22)19-7-9-20(24)10-8-19/h2-13,16H,14-15H2,1H3
InChIKeyYFQBTESSBMZZNW-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.07
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide

N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide (PubChem CID 31799011) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
PubChem CID31799011
Molecular FormulaC23H20FN3OS
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H20FN3OS/c1-26(14-18-13-25-27(16-18)15-17-5-3-2-4-6-17)23(28)22-12-11-21(29-22)19-7-9-20(24)10-8-19/h2-13,16H,14-15H2,1H3
InChIKeyYFQBTESSBMZZNW-UHFFFAOYSA-N
XLogP5.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide (CID 31799011) is N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide is CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide?
The InChIKey is YFQBTESSBMZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-26(14-18-13-25-27(16-18)15-17-5-3-2-4-6-17)23(28)22-12-11-21(29-22)19-7-9-20(24)10-8-19/h2-13,16H,14-15H2,1H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 31799011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).