1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide

C24H24N4OS — CID 47074845

IUPAC1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide
SMILESCCCc1ccc(C(NC(=O)c2cn(C)nc2-c2ccncc2)c2cccs2)cc1
InChIInChI=1S/C24H24N4OS/c1-3-5-17-7-9-18(10-8-17)23(21-6-4-15-30-21)26-24(29)20-16-28(2)27-22(20)19-11-13-25-14-12-19/h4,6-16,23H,3,5H2,1-2H3,(H,26,29)
InChIKeyJRTYQLVZCLQBSL-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.02
Rot. Bonds7

About 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide

1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide (PubChem CID 47074845) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide
PubChem CID47074845
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide
SMILESCCCc1ccc(C(NC(=O)c2cn(C)nc2-c2ccncc2)c2cccs2)cc1
InChIInChI=1S/C24H24N4OS/c1-3-5-17-7-9-18(10-8-17)23(21-6-4-15-30-21)26-24(29)20-16-28(2)27-22(20)19-11-13-25-14-12-19/h4,6-16,23H,3,5H2,1-2H3,(H,26,29)
InChIKeyJRTYQLVZCLQBSL-UHFFFAOYSA-N
XLogP5.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide (CID 47074845) is 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide is CCCc1ccc(C(NC(=O)c2cn(C)nc2-c2ccncc2)c2cccs2)cc1.
What is the InChIKey of 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide?
The InChIKey is JRTYQLVZCLQBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-3-5-17-7-9-18(10-8-17)23(21-6-4-15-30-21)26-24(29)20-16-28(2)27-22(20)19-11-13-25-14-12-19/h4,6-16,23H,3,5H2,1-2H3,(H,26,29).
What are the key properties of 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide?
1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-3-pyridin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 47074845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).