(7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide

C27H21ClFN3O2 — CID 15982134

IUPAC(7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide
SMILESCN(C(=O)c1nn(-c2ccc(Cl)cc2)c2c1COC/C2=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H21ClFN3O2/c1-31(22-5-3-2-4-6-22)27(33)25-24-17-34-16-19(15-18-7-11-21(29)12-8-18)26(24)32(30-25)23-13-9-20(28)10-14-23/h2-15H,16-17H2,1H3/b19-15+
InChIKeyYXSMEYMSNFQIDA-XDJHFCHBSA-N
MW473.94 g/mol
LogP6.01
Rot. Bonds4

About (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide

(7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide (PubChem CID 15982134) has the molecular formula C27H21ClFN3O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide
PubChem CID15982134
Molecular FormulaC27H21ClFN3O2
Molecular Weight473.94 g/mol
Exact Mass473.13
IUPAC Name(7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide
SMILESCN(C(=O)c1nn(-c2ccc(Cl)cc2)c2c1COC/C2=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H21ClFN3O2/c1-31(22-5-3-2-4-6-22)27(33)25-24-17-34-16-19(15-18-7-11-21(29)12-8-18)26(24)32(30-25)23-13-9-20(28)10-14-23/h2-15H,16-17H2,1H3/b19-15+
InChIKeyYXSMEYMSNFQIDA-XDJHFCHBSA-N
XLogP6.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 69453741
(7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 69402537
5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 69402538
lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide
CID 159453892
(8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 134154932
(7Z)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 58916342
5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylethyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 73002827
5-amino-1-(4-fluorophenyl)-N-methyl-N-phenyltriazole-4-carboxamide
CID 27266266
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
1-(4-chlorophenyl)-5-(furan-2-yl)-N-methyl-N-phenylpyrazole-3-carboxamide
CID 52554012
(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 58882473
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848

Frequently Asked Questions

What is the IUPAC name of (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide (CID 15982134) is (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide is CN(C(=O)c1nn(-c2ccc(Cl)cc2)c2c1COC/C2=C\c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide?
The InChIKey is YXSMEYMSNFQIDA-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H21ClFN3O2/c1-31(22-5-3-2-4-6-22)27(33)25-24-17-34-16-19(15-18-7-11-21(29)12-8-18)26(24)32(30-25)23-13-9-20(28)10-14-23/h2-15H,16-17H2,1H3/b19-15+.
What are the key properties of (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide?
(7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-methyl-N-phenyl-4H-pyrano[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 15982134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).