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

C37H31FN4O3 — CID 153414017

IUPAC2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCOc1c(C)c(C)c(C)c(OC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C37H31FN4O3/c1-22-23(2)36(43-4)35(37(44-5)24(22)3)25-20-40-41(21-25)27-9-8-10-28(18-27)45-29-13-14-31-30-11-6-7-12-32(30)42(33(31)19-29)34-17-26(38)15-16-39-34/h6-21H,1-5H3
InChIKeyXMBPTAZAPFZRIK-UHFFFAOYSA-N
MW598.68 g/mol
LogP8.91
Rot. Bonds7

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

2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153414017) has the molecular formula C37H31FN4O3 and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153414017
Molecular FormulaC37H31FN4O3
Molecular Weight598.68 g/mol
Exact Mass598.24
IUPAC Name2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCOc1c(C)c(C)c(C)c(OC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C37H31FN4O3/c1-22-23(2)36(43-4)35(37(44-5)24(22)3)25-20-40-41(21-25)27-9-8-10-28(18-27)45-29-13-14-31-30-11-6-7-12-32(30)42(33(31)19-29)34-17-26(38)15-16-39-34/h6-21H,1-5H3
InChIKeyXMBPTAZAPFZRIK-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

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Related Compounds

2-(1-Methylindol-3-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 162653003
9-Ethyl-2-[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbazole
CID 162661365
US12011444, Example 309
CID 135333257
US12011444, Example 308
CID 156760060
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
2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 123526714
2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine
CID 123675901
3-[5-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol
CID 146650700
2-[3-(3,5-Dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)pyridin-2-yl]carbazole;platinum
CID 162196540

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153414017) is 2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is COc1c(C)c(C)c(C)c(OC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is XMBPTAZAPFZRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O3/c1-22-23(2)36(43-4)35(37(44-5)24(22)3)25-20-40-41(21-25)27-9-8-10-28(18-27)45-29-13-14-31-30-11-6-7-12-32(30)42(33(31)19-29)34-17-26(38)15-16-39-34/h6-21H,1-5H3.
What are the key properties of 2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-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-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153414017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).