2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C37H31FN4O3 — CID 153414025

IUPAC2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCOc1c(C)cc(C)c(OC)c1-c1cnn(-c2cc(F)cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C37H31FN4O3/c1-22-12-13-39-34(14-22)42-32-9-7-6-8-30(32)31-11-10-28(19-33(31)42)45-29-17-26(38)16-27(18-29)41-21-25(20-40-41)35-36(43-4)23(2)15-24(3)37(35)44-5/h6-21H,1-5H3
InChIKeyBCVJJSNORLWPFQ-UHFFFAOYSA-N
MW598.68 g/mol
LogP8.91
Rot. Bonds7

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

2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153414025) has the molecular formula C37H31FN4O3 and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153414025
Molecular FormulaC37H31FN4O3
Molecular Weight598.68 g/mol
Exact Mass598.24
IUPAC Name2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCOc1c(C)cc(C)c(OC)c1-c1cnn(-c2cc(F)cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C37H31FN4O3/c1-22-12-13-39-34(14-22)42-32-9-7-6-8-30(32)31-11-10-28(19-33(31)42)45-29-17-26(38)16-27(18-29)41-21-25(20-40-41)35-36(43-4)23(2)15-24(3)37(35)44-5/h6-21H,1-5H3
InChIKeyBCVJJSNORLWPFQ-UHFFFAOYSA-N
XLogP8.91
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole with MolForge

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Related Compounds

2-(1-Methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 155804414
US10457677, Example 14
CID 122589424
US10457677, Example 24
CID 122589434
US10457677, Example 16
CID 122589436
US10457677, Example 27
CID 122589447
US10457677, Example 11
CID 134325583
2-(1-Methylindol-3-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 162653003
6-(2-Fluoro-6-methoxyphenyl)-1-(6-pyrrolidin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 162659515
9-Ethyl-2-[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbazole
CID 162661365
1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
CID 71728637
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694536
1-Cyclopentyl-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153414025) is 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole is COc1c(C)cc(C)c(OC)c1-c1cnn(-c2cc(F)cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is BCVJJSNORLWPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O3/c1-22-12-13-39-34(14-22)42-32-9-7-6-8-30(32)31-11-10-28(19-33(31)42)45-29-17-26(38)16-27(18-29)41-21-25(20-40-41)35-36(43-4)23(2)15-24(3)37(35)44-5/h6-21H,1-5H3.
What are the key properties of 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 598.68 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dimethoxy-3,5-dimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153414025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).