4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene

C43H59F3N4O3 — CID 143198034

IUPAC4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene
SMILESC=CC.CC.CC(CCCCO)CC(=O)O.CCCCc1c(-c2ccccc2)nn(-c2ccnc(Nc3ccccc3)c2)c1C(C)/C=C(\C)C(F)(F)F
InChIInChI=1S/C30H31F3N4.C8H16O3.C3H6.C2H6/c1-4-5-16-26-28(23-12-8-6-9-13-23)36-37(29(26)21(2)19-22(3)30(31,32)33)25-17-18-34-27(20-25)35-24-14-10-7-11-15-24;1-7(6-8(10)11)4-2-3-5-9;1-3-2;1-2/h6-15,17-21H,4-5,16H2,1-3H3,(H,34,35);7,9H,2-6H2,1H3,(H,10,11);3H,1H2,2H3;1-2H3/b22-19+;;;
InChIKeyFEWCARPUEQSHLF-DXVNCNPQSA-N
MW736.96 g/mol
LogP12.11
Rot. Bonds15

About 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene

4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene (PubChem CID 143198034) has the molecular formula C43H59F3N4O3 and a molecular weight of 736.96 g/mol. Its IUPAC name is 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene.

Molecular Properties

Compound Name4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene
PubChem CID143198034
Molecular FormulaC43H59F3N4O3
Molecular Weight736.96 g/mol
Exact Mass736.45
IUPAC Name4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene
SMILESC=CC.CC.CC(CCCCO)CC(=O)O.CCCCc1c(-c2ccccc2)nn(-c2ccnc(Nc3ccccc3)c2)c1C(C)/C=C(\C)C(F)(F)F
InChIInChI=1S/C30H31F3N4.C8H16O3.C3H6.C2H6/c1-4-5-16-26-28(23-12-8-6-9-13-23)36-37(29(26)21(2)19-22(3)30(31,32)33)25-17-18-34-27(20-25)35-24-14-10-7-11-15-24;1-7(6-8(10)11)4-2-3-5-9;1-3-2;1-2/h6-15,17-21H,4-5,16H2,1-3H3,(H,34,35);7,9H,2-6H2,1H3,(H,10,11);3H,1H2,2H3;1-2H3/b22-19+;;;
InChIKeyFEWCARPUEQSHLF-DXVNCNPQSA-N
XLogP12.11
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 512.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene?
The IUPAC name of 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene (CID 143198034) is 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene.
What is the SMILES notation for 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene?
The canonical SMILES for 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene is C=CC.CC.CC(CCCCO)CC(=O)O.CCCCc1c(-c2ccccc2)nn(-c2ccnc(Nc3ccccc3)c2)c1C(C)/C=C(\C)C(F)(F)F.
What is the InChIKey of 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene?
The InChIKey is FEWCARPUEQSHLF-DXVNCNPQSA-N. The full InChI is InChI=1S/C30H31F3N4.C8H16O3.C3H6.C2H6/c1-4-5-16-26-28(23-12-8-6-9-13-23)36-37(29(26)21(2)19-22(3)30(31,32)33)25-17-18-34-27(20-25)35-24-14-10-7-11-15-24;1-7(6-8(10)11)4-2-3-5-9;1-3-2;1-2/h6-15,17-21H,4-5,16H2,1-3H3,(H,34,35);7,9H,2-6H2,1H3,(H,10,11);3H,1H2,2H3;1-2H3/b22-19+;;;.
What are the key properties of 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene?
4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene has a molecular weight of 736.96 g/mol, XLogP of 12.11, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butyl-3-phenyl-5-[(E)-5,5,5-trifluoro-4-methylpent-3-en-2-yl]pyrazol-1-yl]-N-phenylpyridin-2-amine;ethane;7-hydroxy-3-methylheptanoic acid;prop-1-ene is sourced from PubChem (CID 143198034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).