2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C45H46N6O — CID 153416321

IUPAC2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(N6CCCC6)c(-c6c(C)c(C)cc(C)c6C)c5N5CCCC5)c4)cc32)c1
InChIInChI=1S/C45H46N6O/c1-29-19-20-46-41(25-29)50-39-16-7-6-15-37(39)38-18-17-36(28-40(38)50)52-35-14-12-13-34(27-35)51-45(49-23-10-11-24-49)43(44(47-51)48-21-8-9-22-48)42-32(4)30(2)26-31(3)33(42)5/h6-7,12-20,25-28H,8-11,21-24H2,1-5H3
InChIKeyWCGNQKXQQWOWPM-UHFFFAOYSA-N
MW686.90 g/mol
LogP10.57
Rot. Bonds7

About 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153416321) has the molecular formula C45H46N6O and a molecular weight of 686.90 g/mol. Its IUPAC name is 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153416321
Molecular FormulaC45H46N6O
Molecular Weight686.90 g/mol
Exact Mass686.37
IUPAC Name2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(N6CCCC6)c(-c6c(C)c(C)cc(C)c6C)c5N5CCCC5)c4)cc32)c1
InChIInChI=1S/C45H46N6O/c1-29-19-20-46-41(25-29)50-39-16-7-6-15-37(39)38-18-17-36(28-40(38)50)52-35-14-12-13-34(27-35)51-45(49-23-10-11-24-49)43(44(47-51)48-21-8-9-22-48)42-32(4)30(2)26-31(3)33(42)5/h6-7,12-20,25-28H,8-11,21-24H2,1-5H3
InChIKeyWCGNQKXQQWOWPM-UHFFFAOYSA-N
XLogP10.57
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415880
2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416964
N,N-dimethyl-5-(4-methylpiperazin-1-yl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-amine
CID 153415600
2-[3-[4-(2,6-dimethyl-4-pyridin-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416511
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417870
2-[3-[3,5-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416830
2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416946
2-[3-[3,5-dimethyl-4-(2-methyl-6-propan-2-ylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417295
2-[3-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 140729932
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
1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
CID 153413011
2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153418075

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153416321) is 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(N6CCCC6)c(-c6c(C)c(C)cc(C)c6C)c5N5CCCC5)c4)cc32)c1.
What is the InChIKey of 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is WCGNQKXQQWOWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N6O/c1-29-19-20-46-41(25-29)50-39-16-7-6-15-37(39)38-18-17-36(28-40(38)50)52-35-14-12-13-34(27-35)51-45(49-23-10-11-24-49)43(44(47-51)48-21-8-9-22-48)42-32(4)30(2)26-31(3)33(42)5/h6-7,12-20,25-28H,8-11,21-24H2,1-5H3.
What are the key properties of 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 686.90 g/mol, XLogP of 10.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).