2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

C45H48N4O2 — CID 153415787

IUPAC2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
SMILESCCC(C)(C)c1c(-c2ccc(C(C)(C)C)cc2)c(C(C)C)nn1-c1cccc(Oc2ccc3c4ccccc4n(-c4cc(OC)ccn4)c3c2)c1
InChIInChI=1S/C45H48N4O2/c1-10-45(7,8)43-41(30-18-20-31(21-19-30)44(4,5)6)42(29(2)3)47-49(43)32-14-13-15-34(26-32)51-35-22-23-37-36-16-11-12-17-38(36)48(39(37)27-35)40-28-33(50-9)24-25-46-40/h11-29H,10H2,1-9H3
InChIKeyDYOHYVZVXAWEJX-UHFFFAOYSA-N
MW676.91 g/mol
LogP11.94
Rot. Bonds9

About 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 153415787) has the molecular formula C45H48N4O2 and a molecular weight of 676.91 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
PubChem CID153415787
Molecular FormulaC45H48N4O2
Molecular Weight676.91 g/mol
Exact Mass676.38
IUPAC Name2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
SMILESCCC(C)(C)c1c(-c2ccc(C(C)(C)C)cc2)c(C(C)C)nn1-c1cccc(Oc2ccc3c4ccccc4n(-c4cc(OC)ccn4)c3c2)c1
InChIInChI=1S/C45H48N4O2/c1-10-45(7,8)43-41(30-18-20-31(21-19-30)44(4,5)6)42(29(2)3)47-49(43)32-14-13-15-34(26-32)51-35-22-23-37-36-16-11-12-17-38(36)48(39(37)27-35)40-28-33(50-9)24-25-46-40/h11-29H,10H2,1-9H3
InChIKeyDYOHYVZVXAWEJX-UHFFFAOYSA-N
XLogP11.94
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole
CID 153415409
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazole
CID 153415156
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(3,5-ditert-butylphenyl)-5-(2-methylpropyl)-3-propan-2-ylpyrazol-1-yl]phenoxy]carbazole
CID 153415269
2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153415433
2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415587
2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole
CID 153415650
2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153415508
2-[3-[5-butan-2-yl-4-(3,5-diethylphenyl)-3-propylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153415560
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153443608
1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769115
2-[3-[3,5-dimethyl-4-(3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-ethoxy-2-pyridinyl)carbazole
CID 153415656
2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443080

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 153415787) is 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is CCC(C)(C)c1c(-c2ccc(C(C)(C)C)cc2)c(C(C)C)nn1-c1cccc(Oc2ccc3c4ccccc4n(-c4cc(OC)ccn4)c3c2)c1.
What is the InChIKey of 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The InChIKey is DYOHYVZVXAWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O2/c1-10-45(7,8)43-41(30-18-20-31(21-19-30)44(4,5)6)42(29(2)3)47-49(43)32-14-13-15-34(26-32)51-35-22-23-37-36-16-11-12-17-38(36)48(39(37)27-35)40-28-33(50-9)24-25-46-40/h11-29H,10H2,1-9H3.
What are the key properties of 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 676.91 g/mol, XLogP of 11.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 153415787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).