(4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

C26H23ClF2N4O — CID 3579374

IUPAC(4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
SMILESCCn1cc(Cl)c(C(=O)N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)n1
InChIInChI=1S/C26H23ClF2N4O/c1-2-32-15-22(27)24(30-32)26(34)33-25(17-8-12-20(29)13-9-17)21-5-3-4-18(23(21)31-33)14-16-6-10-19(28)11-7-16/h6-15,21,25H,2-5H2,1H3
InChIKeyBBQWRTPGSQMHSJ-UHFFFAOYSA-N
MW480.95 g/mol
LogP6.27
Rot. Bonds4

About (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

(4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (PubChem CID 3579374) has the molecular formula C26H23ClF2N4O and a molecular weight of 480.95 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
PubChem CID3579374
Molecular FormulaC26H23ClF2N4O
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name(4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
SMILESCCn1cc(Cl)c(C(=O)N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)n1
InChIInChI=1S/C26H23ClF2N4O/c1-2-32-15-22(27)24(30-32)26(34)33-25(17-8-12-20(29)13-9-17)21-5-3-4-18(23(21)31-33)14-16-6-10-19(28)11-7-16/h6-15,21,25H,2-5H2,1H3
InChIKeyBBQWRTPGSQMHSJ-UHFFFAOYSA-N
XLogP6.27
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (CID 3579374) is (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is CCn1cc(Cl)c(C(=O)N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)n1.
What is the InChIKey of (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The InChIKey is BBQWRTPGSQMHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O/c1-2-32-15-22(27)24(30-32)26(34)33-25(17-8-12-20(29)13-9-17)21-5-3-4-18(23(21)31-33)14-16-6-10-19(28)11-7-16/h6-15,21,25H,2-5H2,1H3.
What are the key properties of (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
(4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone has a molecular weight of 480.95 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-3-yl)-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is sourced from PubChem (CID 3579374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).