(7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide

C27H22ClF2N3O — CID 6381645

IUPAC(7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C27H22ClF2N3O/c28-20-8-14-23(15-9-20)31-27(34)33-26(18-6-12-22(30)13-7-18)24-3-1-2-19(25(24)32-33)16-17-4-10-21(29)11-5-17/h4-16,24,26H,1-3H2,(H,31,34)/b19-16-
InChIKeyBHXNYXMSKAALSY-MNDPQUGUSA-N
MW477.94 g/mol
LogP7.45
Rot. Bonds3

About (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide

(7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide (PubChem CID 6381645) has the molecular formula C27H22ClF2N3O and a molecular weight of 477.94 g/mol. Its IUPAC name is (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide.

Molecular Properties

Compound Name(7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
PubChem CID6381645
Molecular FormulaC27H22ClF2N3O
Molecular Weight477.94 g/mol
Exact Mass477.14
IUPAC Name(7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C27H22ClF2N3O/c28-20-8-14-23(15-9-20)31-27(34)33-26(18-6-12-22(30)13-7-18)24-3-1-2-19(25(24)32-33)16-17-4-10-21(29)11-5-17/h4-16,24,26H,1-3H2,(H,31,34)/b19-16-
InChIKeyBHXNYXMSKAALSY-MNDPQUGUSA-N
XLogP7.45
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide?
The IUPAC name of (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide (CID 6381645) is (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide.
What is the SMILES notation for (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide?
The canonical SMILES for (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1.
What is the InChIKey of (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide?
The InChIKey is BHXNYXMSKAALSY-MNDPQUGUSA-N. The full InChI is InChI=1S/C27H22ClF2N3O/c28-20-8-14-23(15-9-20)31-27(34)33-26(18-6-12-22(30)13-7-18)24-3-1-2-19(25(24)32-33)16-17-4-10-21(29)11-5-17/h4-16,24,26H,1-3H2,(H,31,34)/b19-16-.
What are the key properties of (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide?
(7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide has a molecular weight of 477.94 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide is sourced from PubChem (CID 6381645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).