9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole

C47H50N4O — CID 153443388

IUPAC9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
SMILESC=C(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCCC)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)cc(C)cc3C)c2CC(C)C)c1
InChIInChI=1S/C47H50N4O/c1-10-11-14-35-19-20-48-45(24-35)50-42-16-13-12-15-40(42)41-18-17-38(28-43(41)50)52-39-26-36(30(4)5)25-37(27-39)51-44(21-29(2)3)47(34(9)49-51)46-32(7)22-31(6)23-33(46)8/h12-13,15-20,22-29H,4,10-11,14,21H2,1-3,5-9H3
InChIKeyXPPLTHVCOHEDQW-UHFFFAOYSA-N
MW686.94 g/mol
LogP12.63
Rot. Bonds11

About 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole

9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole (PubChem CID 153443388) has the molecular formula C47H50N4O and a molecular weight of 686.94 g/mol. Its IUPAC name is 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole.

Molecular Properties

Compound Name9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
PubChem CID153443388
Molecular FormulaC47H50N4O
Molecular Weight686.94 g/mol
Exact Mass686.40
IUPAC Name9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
SMILESC=C(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCCC)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)cc(C)cc3C)c2CC(C)C)c1
InChIInChI=1S/C47H50N4O/c1-10-11-14-35-19-20-48-45(24-35)50-42-16-13-12-15-40(42)41-18-17-38(28-43(41)50)52-39-26-36(30(4)5)25-37(27-39)51-44(21-29(2)3)47(34(9)49-51)46-32(7)22-31(6)23-33(46)8/h12-13,15-20,22-29H,4,10-11,14,21H2,1-3,5-9H3
InChIKeyXPPLTHVCOHEDQW-UHFFFAOYSA-N
XLogP12.63
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
CID 153442766
2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417022
2-[3-tert-butyl-5-[3-methyl-5-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153443639
2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153415915
2-[3-tert-butyl-5-[5-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153416161
2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417862
2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153416798
2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
CID 153416407
2-[3-[4-(2,6-dimethyl-4-propan-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417185
2-[3-butyl-5-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442696
2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417537
2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153416954

Frequently Asked Questions

What is the IUPAC name of 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole?
The IUPAC name of 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole (CID 153443388) is 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole.
What is the SMILES notation for 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole?
The canonical SMILES for 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole is C=C(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCCC)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)cc(C)cc3C)c2CC(C)C)c1.
What is the InChIKey of 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole?
The InChIKey is XPPLTHVCOHEDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N4O/c1-10-11-14-35-19-20-48-45(24-35)50-42-16-13-12-15-40(42)41-18-17-38(28-43(41)50)52-39-26-36(30(4)5)25-37(27-39)51-44(21-29(2)3)47(34(9)49-51)46-32(7)22-31(6)23-33(46)8/h12-13,15-20,22-29H,4,10-11,14,21H2,1-3,5-9H3.
What are the key properties of 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole?
9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole has a molecular weight of 686.94 g/mol, XLogP of 12.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole is sourced from PubChem (CID 153443388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).