9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole

C32H18F4N4 — CID 58750687

IUPAC9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole
SMILESFc1c(F)c(-n2c3ccccc3c3ccncc32)c(F)c(F)c1-n1nc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C32H18F4N4/c33-27-29(35)32(40-25(20-11-5-2-6-12-20)17-23(38-40)19-9-3-1-4-10-19)30(36)28(34)31(27)39-24-14-8-7-13-21(24)22-15-16-37-18-26(22)39/h1-18H
InChIKeyOJTITQCGZMURGL-UHFFFAOYSA-N
MW534.52 g/mol
LogP8.25
Rot. Bonds4

About 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole

9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole (PubChem CID 58750687) has the molecular formula C32H18F4N4 and a molecular weight of 534.52 g/mol. Its IUPAC name is 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole
PubChem CID58750687
Molecular FormulaC32H18F4N4
Molecular Weight534.52 g/mol
Exact Mass534.15
IUPAC Name9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole
SMILESFc1c(F)c(-n2c3ccccc3c3ccncc32)c(F)c(F)c1-n1nc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C32H18F4N4/c33-27-29(35)32(40-25(20-11-5-2-6-12-20)17-23(38-40)19-9-3-1-4-10-19)30(36)28(34)31(27)39-24-14-8-7-13-21(24)22-15-16-37-18-26(22)39/h1-18H
InChIKeyOJTITQCGZMURGL-UHFFFAOYSA-N
XLogP8.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole (CID 58750687) is 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole is Fc1c(F)c(-n2c3ccccc3c3ccncc32)c(F)c(F)c1-n1nc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole?
The InChIKey is OJTITQCGZMURGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F4N4/c33-27-29(35)32(40-25(20-11-5-2-6-12-20)17-23(38-40)19-9-3-1-4-10-19)30(36)28(34)31(27)39-24-14-8-7-13-21(24)22-15-16-37-18-26(22)39/h1-18H.
What are the key properties of 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole?
9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole has a molecular weight of 534.52 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,5-diphenylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 58750687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).