1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane

C38H50ClFN4O2 — CID 143451904

IUPAC1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
SMILESC/C=C/C=C\C=C(/C)C(C)CCN(CCC)C(=O)c1cc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)ccc1Cl.CC
InChIInChI=1S/C36H44ClFN4O2.C2H6/c1-8-10-11-12-13-25(3)26(4)20-22-41(21-9-2)35(44)30-23-29(18-19-32(30)37)40-34(43)31-24-39-42(36(5,6)7)33(31)27-14-16-28(38)17-15-27;1-2/h8,10-19,23-24,26H,9,20-22H2,1-7H3,(H,40,43);1-2H3/b10-8+,12-11-,25-13+;
InChIKeyUEAKQCNCBYDKHS-BOIOKQCYSA-N
MW649.30 g/mol
LogP10.33
Rot. Bonds12

About 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane

1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane (PubChem CID 143451904) has the molecular formula C38H50ClFN4O2 and a molecular weight of 649.30 g/mol. Its IUPAC name is 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane.

Molecular Properties

Compound Name1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
PubChem CID143451904
Molecular FormulaC38H50ClFN4O2
Molecular Weight649.30 g/mol
Exact Mass648.36
IUPAC Name1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
SMILESC/C=C/C=C\C=C(/C)C(C)CCN(CCC)C(=O)c1cc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)ccc1Cl.CC
InChIInChI=1S/C36H44ClFN4O2.C2H6/c1-8-10-11-12-13-25(3)26(4)20-22-41(21-9-2)35(44)30-23-29(18-19-32(30)37)40-34(43)31-24-39-42(36(5,6)7)33(31)27-14-16-28(38)17-15-27;1-2/h8,10-19,23-24,26H,9,20-22H2,1-7H3,(H,40,43);1-2H3/b10-8+,12-11-,25-13+;
InChIKeyUEAKQCNCBYDKHS-BOIOKQCYSA-N
XLogP10.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.30
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143451978
1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143452336
1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
CID 143451932
1-tert-butyl-5-(4-fluorophenyl)-N-(3-phenoxyphenyl)pyrazole-4-carboxamide
CID 143451908
1-tert-butyl-N-[1-(3-cyanopropyl)indol-6-yl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143451669
5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid
CID 143452106
1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide
CID 143452031
4-[4-[[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55674420
7-(4-fluorophenyl)-N,N-dipropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42855236
3-(3,4-dichlorophenyl)-1-(2-hydroxypropyl)-1-propylurea
CID 20788075
5-(3-chloro-4-fluoroanilino)-N,N-dipropylpyridine-2-carboxamide
CID 109196558

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane?
The IUPAC name of 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane (CID 143451904) is 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane.
What is the SMILES notation for 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane?
The canonical SMILES for 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane is C/C=C/C=C\C=C(/C)C(C)CCN(CCC)C(=O)c1cc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)ccc1Cl.CC.
What is the InChIKey of 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane?
The InChIKey is UEAKQCNCBYDKHS-BOIOKQCYSA-N. The full InChI is InChI=1S/C36H44ClFN4O2.C2H6/c1-8-10-11-12-13-25(3)26(4)20-22-41(21-9-2)35(44)30-23-29(18-19-32(30)37)40-34(43)31-24-39-42(36(5,6)7)33(31)27-14-16-28(38)17-15-27;1-2/h8,10-19,23-24,26H,9,20-22H2,1-7H3,(H,40,43);1-2H3/b10-8+,12-11-,25-13+;.
What are the key properties of 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane?
1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane has a molecular weight of 649.30 g/mol, XLogP of 10.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane is sourced from PubChem (CID 143451904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).