N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid

C20H17ClF3N3O4 — CID 11496227

IUPACN-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OC)-c1[nH]nc(Nc3ccc(Cl)cc3)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16ClN3O2.C2HF3O2/c1-23-15-8-10-7-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-11(19)4-6-12;3-2(4,5)1(6)7/h3-6,8-9H,7H2,1-2H3,(H2,20,21,22);(H,6,7)
InChIKeyIVSJDGJZRKHUMS-UHFFFAOYSA-N
MW455.82 g/mol
LogP5.03
Rot. Bonds4

About N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid

N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 11496227) has the molecular formula C20H17ClF3N3O4 and a molecular weight of 455.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID11496227
Molecular FormulaC20H17ClF3N3O4
Molecular Weight455.82 g/mol
Exact Mass455.09
IUPAC NameN-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OC)-c1[nH]nc(Nc3ccc(Cl)cc3)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16ClN3O2.C2HF3O2/c1-23-15-8-10-7-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-11(19)4-6-12;3-2(4,5)1(6)7/h3-6,8-9H,7H2,1-2H3,(H2,20,21,22);(H,6,7)
InChIKeyIVSJDGJZRKHUMS-UHFFFAOYSA-N
XLogP5.03
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid (CID 11496227) is N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid is COc1cc2c(cc1OC)-c1[nH]nc(Nc3ccc(Cl)cc3)c1C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IVSJDGJZRKHUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2.C2HF3O2/c1-23-15-8-10-7-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-11(19)4-6-12;3-2(4,5)1(6)7/h3-6,8-9H,7H2,1-2H3,(H2,20,21,22);(H,6,7).
What are the key properties of N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid?
N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 455.82 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11496227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).