1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile

C39H30Cl3F8N7 — CID 135200533

IUPAC1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile
SMILESCC(C)c1c(F)c(Cl)cc(CC(C)c2cc(Cl)cc(CC(C)c3c(-n4cc(C(F)(F)F)cn4)ccc(Cl)c3F)c2-n2cc(C(F)(F)F)cn2)c1-n1cc(C#N)cn1
InChIInChI=1S/C39H30Cl3F8N7/c1-19(2)32-35(44)30(42)10-24(37(32)56-16-22(12-51)13-52-56)7-20(3)28-11-27(40)9-23(36(28)57-18-26(15-54-57)39(48,49)50)8-21(4)33-31(6-5-29(41)34(33)43)55-17-25(14-53-55)38(45,46)47/h5-6,9-11,13-21H,7-8H2,1-4H3
InChIKeySAUHQTKAHXCVFQ-UHFFFAOYSA-N
MW855.06 g/mol
LogP12.21
Rot. Bonds10

About 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile

1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile (PubChem CID 135200533) has the molecular formula C39H30Cl3F8N7 and a molecular weight of 855.06 g/mol. Its IUPAC name is 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile
PubChem CID135200533
Molecular FormulaC39H30Cl3F8N7
Molecular Weight855.06 g/mol
Exact Mass853.15
IUPAC Name1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile
SMILESCC(C)c1c(F)c(Cl)cc(CC(C)c2cc(Cl)cc(CC(C)c3c(-n4cc(C(F)(F)F)cn4)ccc(Cl)c3F)c2-n2cc(C(F)(F)F)cn2)c1-n1cc(C#N)cn1
InChIInChI=1S/C39H30Cl3F8N7/c1-19(2)32-35(44)30(42)10-24(37(32)56-16-22(12-51)13-52-56)7-20(3)28-11-27(40)9-23(36(28)57-18-26(15-54-57)39(48,49)50)8-21(4)33-31(6-5-29(41)34(33)43)55-17-25(14-53-55)38(45,46)47/h5-6,9-11,13-21H,7-8H2,1-4H3
InChIKeySAUHQTKAHXCVFQ-UHFFFAOYSA-N
XLogP12.21
TPSA77.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile (CID 135200533) is 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile is CC(C)c1c(F)c(Cl)cc(CC(C)c2cc(Cl)cc(CC(C)c3c(-n4cc(C(F)(F)F)cn4)ccc(Cl)c3F)c2-n2cc(C(F)(F)F)cn2)c1-n1cc(C#N)cn1.
What is the InChIKey of 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile?
The InChIKey is SAUHQTKAHXCVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Cl3F8N7/c1-19(2)32-35(44)30(42)10-24(37(32)56-16-22(12-51)13-52-56)7-20(3)28-11-27(40)9-23(36(28)57-18-26(15-54-57)39(48,49)50)8-21(4)33-31(6-5-29(41)34(33)43)55-17-25(14-53-55)38(45,46)47/h5-6,9-11,13-21H,7-8H2,1-4H3.
What are the key properties of 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile?
1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile has a molecular weight of 855.06 g/mol, XLogP of 12.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[2-[5-chloro-3-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-3-fluoro-2-propan-2-ylphenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 135200533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).