N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide

C23H22N4O2S — CID 90279975

IUPACN-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(-c3cc(-c4nccs4)ccc3C)n(C)n2)cc1
InChIInChI=1S/C23H22N4O2S/c1-4-29-18-9-7-17(8-10-18)25-22(28)20-14-21(27(3)26-20)19-13-16(6-5-15(19)2)23-24-11-12-30-23/h5-14H,4H2,1-3H3,(H,25,28)
InChIKeySSNFFTUGEQFUIN-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.17
Rot. Bonds6

About N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide

N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide (PubChem CID 90279975) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide
PubChem CID90279975
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(-c3cc(-c4nccs4)ccc3C)n(C)n2)cc1
InChIInChI=1S/C23H22N4O2S/c1-4-29-18-9-7-17(8-10-18)25-22(28)20-14-21(27(3)26-20)19-13-16(6-5-15(19)2)23-24-11-12-30-23/h5-14H,4H2,1-3H3,(H,25,28)
InChIKeySSNFFTUGEQFUIN-UHFFFAOYSA-N
XLogP5.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide (CID 90279975) is N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide is CCOc1ccc(NC(=O)c2cc(-c3cc(-c4nccs4)ccc3C)n(C)n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The InChIKey is SSNFFTUGEQFUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-4-29-18-9-7-17(8-10-18)25-22(28)20-14-21(27(3)26-20)19-13-16(6-5-15(19)2)23-24-11-12-30-23/h5-14H,4H2,1-3H3,(H,25,28).
What are the key properties of N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide?
N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 90279975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).