3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine

C25H29Cl2N3 — CID 54073618

IUPAC3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1N=C2C(=Cc3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2N3/c1-29(2)15-4-16-30-25(19-9-13-22(27)14-10-19)23-6-3-5-20(24(23)28-30)17-18-7-11-21(26)12-8-18/h7-14,17,23,25H,3-6,15-16H2,1-2H3
InChIKeyMIEHICALHCRSIV-UHFFFAOYSA-N
MW442.43 g/mol
LogP6.54
Rot. Bonds6

About 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine

3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine (PubChem CID 54073618) has the molecular formula C25H29Cl2N3 and a molecular weight of 442.43 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine
PubChem CID54073618
Molecular FormulaC25H29Cl2N3
Molecular Weight442.43 g/mol
Exact Mass441.17
IUPAC Name3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1N=C2C(=Cc3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2N3/c1-29(2)15-4-16-30-25(19-9-13-22(27)14-10-19)23-6-3-5-20(24(23)28-30)17-18-7-11-21(26)12-8-18/h7-14,17,23,25H,3-6,15-16H2,1-2H3
InChIKeyMIEHICALHCRSIV-UHFFFAOYSA-N
XLogP6.54
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine (CID 54073618) is 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCN1N=C2C(=Cc3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is MIEHICALHCRSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3/c1-29(2)15-4-16-30-25(19-9-13-22(27)14-10-19)23-6-3-5-20(24(23)28-30)17-18-7-11-21(26)12-8-18/h7-14,17,23,25H,3-6,15-16H2,1-2H3.
What are the key properties of 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine?
3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 442.43 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 54073618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).