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

C48H37FN4O3 — CID 153413961

IUPAC2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(C)c(OCc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c1OCc1ccccc1
InChIInChI=1S/C48H37FN4O3/c1-32-24-33(2)48(55-31-35-14-7-4-8-15-35)46(47(32)54-30-34-12-5-3-6-13-34)36-28-51-52(29-36)38-16-11-17-39(26-38)56-40-20-21-42-41-18-9-10-19-43(41)53(44(42)27-40)45-25-37(49)22-23-50-45/h3-29H,30-31H2,1-2H3
InChIKeyKDNNCRKTQPZJNN-UHFFFAOYSA-N
MW736.85 g/mol
LogP11.74
Rot. Bonds11

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

2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153413961) has the molecular formula C48H37FN4O3 and a molecular weight of 736.85 g/mol. Its IUPAC name is 2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153413961
Molecular FormulaC48H37FN4O3
Molecular Weight736.85 g/mol
Exact Mass736.28
IUPAC Name2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(C)c(OCc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c1OCc1ccccc1
InChIInChI=1S/C48H37FN4O3/c1-32-24-33(2)48(55-31-35-14-7-4-8-15-35)46(47(32)54-30-34-12-5-3-6-13-34)36-28-51-52(29-36)38-16-11-17-39(26-38)56-40-20-21-42-41-18-9-10-19-43(41)53(44(42)27-40)45-25-37(49)22-23-50-45/h3-29H,30-31H2,1-2H3
InChIKeyKDNNCRKTQPZJNN-UHFFFAOYSA-N
XLogP11.74
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.85
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
US10954240, Example 42
CID 118930246
US10954240, Example 43
CID 118930247
US11247990, Example 384
CID 138715017
US10954240, Example 37
CID 118930227
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
2-[[4-Ethoxy-3-(6-fluoro-2-pyridinyl)phenyl]-diphenylmethyl]pyrazolo[3,4-d]pyrimidine
CID 89510622

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153413961) is 2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(C)c(OCc2ccccc2)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2)c1OCc1ccccc1.
What is the InChIKey of 2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is KDNNCRKTQPZJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37FN4O3/c1-32-24-33(2)48(55-31-35-14-7-4-8-15-35)46(47(32)54-30-34-12-5-3-6-13-34)36-28-51-52(29-36)38-16-11-17-39(26-38)56-40-20-21-42-41-18-9-10-19-43(41)53(44(42)27-40)45-25-37(49)22-23-50-45/h3-29H,30-31H2,1-2H3.
What are the key properties of 2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-[3,5-dimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 736.85 g/mol, XLogP of 11.74, 11 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-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153413961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).