2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

C46H33FN4O3 — CID 153412890

IUPAC2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(C)c(Oc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c1Oc1ccccc1
InChIInChI=1S/C46H33FN4O3/c1-30-24-31(2)46(54-36-15-7-4-8-16-36)44(45(30)53-35-13-5-3-6-14-35)32-28-49-50(29-32)34-12-11-17-37(26-34)52-38-20-21-40-39-18-9-10-19-41(39)51(42(40)27-38)43-25-33(47)22-23-48-43/h3-29H,1-2H3
InChIKeyRCMDKCUQQJHEQG-UHFFFAOYSA-N
MW708.79 g/mol
LogP12.16
Rot. Bonds9

About 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153412890) has the molecular formula C46H33FN4O3 and a molecular weight of 708.79 g/mol. Its IUPAC name is 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153412890
Molecular FormulaC46H33FN4O3
Molecular Weight708.79 g/mol
Exact Mass708.25
IUPAC Name2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(C)c(Oc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c1Oc1ccccc1
InChIInChI=1S/C46H33FN4O3/c1-30-24-31(2)46(54-36-15-7-4-8-16-36)44(45(30)53-35-13-5-3-6-14-35)32-28-49-50(29-32)34-12-11-17-37(26-34)52-38-20-21-40-39-18-9-10-19-41(39)51(42(40)27-38)43-25-33(47)22-23-48-43/h3-29H,1-2H3
InChIKeyRCMDKCUQQJHEQG-UHFFFAOYSA-N
XLogP12.16
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole with MolForge

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Related Compounds

US10954240, Example 42
CID 118930246
US10954240, Example 43
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7-methoxy-4-(4-methoxy-benzyloxy)-8-methyl-2-(3-trifluoromethyl-1H-pyrazol-1-yl)-quinoline
CID 56605160
8-[[3-Fluoro-5-(4-methoxy-2,3-dihydrochromen-4-yl)phenyl]methoxy]-5-imidazol-1-yl-[1,2,4]triazolo[4,3-a]quinazoline
CID 68346181
[1-[(3-Fluorophenyl)methyl]indol-5-yl]-[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]diazene
CID 69779414
2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)phenoxy)-9-(4-fluoropyridin-2-yl)-9H-carbazole
CID 86343982
2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)phenoxy)-9-(4-(trifluoromethyl)pyridin-2-yl)-9H-carbazole
CID 86344155
3-(5-Fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118026083
N-(2,4-dimethoxybenzyl)-6-(4-(6-fluoro-1H-indol-3-yl)-1H-pyrazol-1-yl)pyridazin-3-amine
CID 118060715
3-[4-[3-Fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118217333
3-[4-[3-Fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118217344
3-[4-[3-[(1-Benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118217350

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153412890) is 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(C)c(Oc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c1Oc1ccccc1.
What is the InChIKey of 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is RCMDKCUQQJHEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33FN4O3/c1-30-24-31(2)46(54-36-15-7-4-8-16-36)44(45(30)53-35-13-5-3-6-14-35)32-28-49-50(29-32)34-12-11-17-37(26-34)52-38-20-21-40-39-18-9-10-19-41(39)51(42(40)27-38)43-25-33(47)22-23-48-43/h3-29H,1-2H3.
What are the key properties of 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 708.79 g/mol, XLogP of 12.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,5-dimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153412890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).