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2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C41H40N4O2 — CID 153417537

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCOc1cc(C)c(-c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2CC(C)C)c(C)c1
InChIInChI=1S/C41H40N4O2/c1-25(2)19-38-41(40-27(4)21-33(46-7)22-28(40)5)29(6)43-45(38)30-11-10-12-31(23-30)47-32-15-16-35-34-13-8-9-14-36(34)44(37(35)24-32)39-20-26(3)17-18-42-39/h8-18,20-25H,19H2,1-7H3
InChIKeyXLNKKNGATZDLEB-UHFFFAOYSA-N
MW620.80 g/mol
LogP10.26
Rot. Bonds8

About 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153417537) has the molecular formula C41H40N4O2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153417537
Molecular FormulaC41H40N4O2
Molecular Weight620.80 g/mol
Exact Mass620.32
IUPAC Name2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCOc1cc(C)c(-c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2CC(C)C)c(C)c1
InChIInChI=1S/C41H40N4O2/c1-25(2)19-38-41(40-27(4)21-33(46-7)22-28(40)5)29(6)43-45(38)30-11-10-12-31(23-30)47-32-15-16-35-34-13-8-9-14-36(34)44(37(35)24-32)39-20-26(3)17-18-42-39/h8-18,20-25H,19H2,1-7H3
InChIKeyXLNKKNGATZDLEB-UHFFFAOYSA-N
XLogP10.26
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 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) is 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is COc1cc(C)c(-c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2CC(C)C)c(C)c1.
What is the InChIKey of 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is XLNKKNGATZDLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O2/c1-25(2)19-38-41(40-27(4)21-33(46-7)22-28(40)5)29(6)43-45(38)30-11-10-12-31(23-30)47-32-15-16-35-34-13-8-9-14-36(34)44(37(35)24-32)39-20-26(3)17-18-42-39/h8-18,20-25H,19H2,1-7H3.
What are the key properties of 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 620.80 g/mol, XLogP of 10.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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