(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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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).