2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C39H36N4O — CID 153413881

IUPAC2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C)cc(CC(C)C)cc6C)cn5)c4)cc32)c1
InChIInChI=1S/C39H36N4O/c1-25(2)17-29-19-27(4)39(28(5)20-29)30-23-41-42(24-30)31-9-8-10-32(21-31)44-33-13-14-35-34-11-6-7-12-36(34)43(37(35)22-33)38-18-26(3)15-16-40-38/h6-16,18-25H,17H2,1-5H3
InChIKeyCJPKCVAJJHOUBS-UHFFFAOYSA-N
MW576.74 g/mol
LogP9.95
Rot. Bonds7

About 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153413881) has the molecular formula C39H36N4O and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153413881
Molecular FormulaC39H36N4O
Molecular Weight576.74 g/mol
Exact Mass576.29
IUPAC Name2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C)cc(CC(C)C)cc6C)cn5)c4)cc32)c1
InChIInChI=1S/C39H36N4O/c1-25(2)17-29-19-27(4)39(28(5)20-29)30-23-41-42(24-30)31-9-8-10-32(21-31)44-33-13-14-35-34-11-6-7-12-36(34)43(37(35)22-33)38-18-26(3)15-16-40-38/h6-16,18-25H,17H2,1-5H3
InChIKeyCJPKCVAJJHOUBS-UHFFFAOYSA-N
XLogP9.95
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[2,6-diethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413869
2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414640
2-[3-[4-[4-(2-methylpropyl)-2,6-dipropylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414200
2-[3-[4-(2,4-diethyl-6-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153412894
9-[4-(2-methylpropyl)-2-pyridinyl]-2-[3-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414468
9-(4-methyl-2-pyridinyl)-2-[3-[4-(2,3,4,5,6-pentaethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413547
2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413831
2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414996
1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
CID 153413011
9-(4-methyl-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413901
1-N,1-N,3-N,3-N-tetramethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
CID 153414281
2-[3-[4-(2-methyl-6-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413100

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153413881) is 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C)cc(CC(C)C)cc6C)cn5)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is CJPKCVAJJHOUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O/c1-25(2)17-29-19-27(4)39(28(5)20-29)30-23-41-42(24-30)31-9-8-10-32(21-31)44-33-13-14-35-34-11-6-7-12-36(34)43(37(35)22-33)38-18-26(3)15-16-40-38/h6-16,18-25H,17H2,1-5H3.
What are the key properties of 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 576.74 g/mol, XLogP of 9.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153413881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).