2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C41H40N4O — CID 153415666

IUPAC2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(CCC(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C41H40N4O/c1-6-35-40(29-13-8-7-9-14-29)37(21-23-41(3,4)5)45(43-35)30-15-12-16-31(26-30)46-32-19-20-34-33-17-10-11-18-36(33)44(38(34)27-32)39-25-28(2)22-24-42-39/h7-20,22,24-27H,6,21,23H2,1-5H3
InChIKeyNQEWOFGYAZFIBQ-UHFFFAOYSA-N
MW604.80 g/mol
LogP10.67
Rot. Bonds8

About 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153415666) has the molecular formula C41H40N4O and a molecular weight of 604.80 g/mol. Its IUPAC name is 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153415666
Molecular FormulaC41H40N4O
Molecular Weight604.80 g/mol
Exact Mass604.32
IUPAC Name2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(CCC(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C41H40N4O/c1-6-35-40(29-13-8-7-9-14-29)37(21-23-41(3,4)5)45(43-35)30-15-12-16-31(26-30)46-32-19-20-34-33-17-10-11-18-36(33)44(38(34)27-32)39-25-28(2)22-24-42-39/h7-20,22,24-27H,6,21,23H2,1-5H3
InChIKeyNQEWOFGYAZFIBQ-UHFFFAOYSA-N
XLogP10.67
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[5-(2,2-dimethylpropyl)-4-phenyl-3-propylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415384
2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153441092
2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415587
2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153415508
3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile
CID 153415307
2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol
CID 153415721
9-(4-tert-butyl-2-pyridinyl)-6-phenyl-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole
CID 153441296
2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443527
2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443025
9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole
CID 153441036
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole
CID 153441678
2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole
CID 153415409

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153415666) is 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(CCC(C)(C)C)c1-c1ccccc1.
What is the InChIKey of 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is NQEWOFGYAZFIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O/c1-6-35-40(29-13-8-7-9-14-29)37(21-23-41(3,4)5)45(43-35)30-15-12-16-31(26-30)46-32-19-20-34-33-17-10-11-18-36(33)44(38(34)27-32)39-25-28(2)22-24-42-39/h7-20,22,24-27H,6,21,23H2,1-5H3.
What are the key properties of 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 604.80 g/mol, XLogP of 10.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153415666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).