4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C23H25ClN2O — CID 147559806

IUPAC4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2Cl)C1
InChIInChI=1S/C23H25ClN2O/c1-22(2)11-14-10-17-20(21(26-25-17)13-8-9-13)23(3,19(14)18(27)12-22)15-6-4-5-7-16(15)24/h4-7,13H,8-12H2,1-3H3,(H,25,26)
InChIKeyFSKFWPUFSCVANV-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.49
Rot. Bonds2

About 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 147559806) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
PubChem CID147559806
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC Name4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2Cl)C1
InChIInChI=1S/C23H25ClN2O/c1-22(2)11-14-10-17-20(21(26-25-17)13-8-9-13)23(3,19(14)18(27)12-22)15-6-4-5-7-16(15)24/h4-7,13H,8-12H2,1-3H3,(H,25,26)
InChIKeyFSKFWPUFSCVANV-UHFFFAOYSA-N
XLogP5.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 147559806) is 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2Cl)C1.
What is the InChIKey of 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is FSKFWPUFSCVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-22(2)11-14-10-17-20(21(26-25-17)13-8-9-13)23(3,19(14)18(27)12-22)15-6-4-5-7-16(15)24/h4-7,13H,8-12H2,1-3H3,(H,25,26).
What are the key properties of 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 380.92 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 147559806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).