2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide

C22H22F3N5O3S — CID 76597848

IUPAC2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
SMILESCC(=NNC(=O)c1ccc(C(=O)NC(C)C)s1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C22H22F3N5O3S/c1-11(2)26-20(32)15-9-10-16(34-15)21(33)28-27-12(3)17-19(31)18(30(4)29-17)13-5-7-14(8-6-13)22(23,24)25/h5-11,31H,1-4H3,(H,26,32)(H,28,33)
InChIKeyGEFQJFWQYOKNFQ-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.17
Rot. Bonds6

About 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide

2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide (PubChem CID 76597848) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
PubChem CID76597848
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
SMILESCC(=NNC(=O)c1ccc(C(=O)NC(C)C)s1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C22H22F3N5O3S/c1-11(2)26-20(32)15-9-10-16(34-15)21(33)28-27-12(3)17-19(31)18(30(4)29-17)13-5-7-14(8-6-13)22(23,24)25/h5-11,31H,1-4H3,(H,26,32)(H,28,33)
InChIKeyGEFQJFWQYOKNFQ-UHFFFAOYSA-N
XLogP4.17
TPSA108.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide (CID 76597848) is 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide is CC(=NNC(=O)c1ccc(C(=O)NC(C)C)s1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide?
The InChIKey is GEFQJFWQYOKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-11(2)26-20(32)15-9-10-16(34-15)21(33)28-27-12(3)17-19(31)18(30(4)29-17)13-5-7-14(8-6-13)22(23,24)25/h5-11,31H,1-4H3,(H,26,32)(H,28,33).
What are the key properties of 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide?
2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide has a molecular weight of 493.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide is sourced from PubChem (CID 76597848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).