9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole

C27H25F3N4 — CID 126725924

IUPAC9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole
SMILESCCCCCc1cc2c3ccccc3n(C)c2cc1-c1ccnc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C27H25F3N4/c1-3-4-5-8-17-13-21-19-9-6-7-10-24(19)34(2)25(21)15-20(17)18-11-12-31-22(14-18)23-16-26(33-32-23)27(28,29)30/h6-7,9-16H,3-5,8H2,1-2H3,(H,32,33)
InChIKeyWSXKJLMNXGUOIA-UHFFFAOYSA-N
MW462.52 g/mol
LogP7.54
Rot. Bonds6

About 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole

9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole (PubChem CID 126725924) has the molecular formula C27H25F3N4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole.

Molecular Properties

Compound Name9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole
PubChem CID126725924
Molecular FormulaC27H25F3N4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole
SMILESCCCCCc1cc2c3ccccc3n(C)c2cc1-c1ccnc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C27H25F3N4/c1-3-4-5-8-17-13-21-19-9-6-7-10-24(19)34(2)25(21)15-20(17)18-11-12-31-22(14-18)23-16-26(33-32-23)27(28,29)30/h6-7,9-16H,3-5,8H2,1-2H3,(H,32,33)
InChIKeyWSXKJLMNXGUOIA-UHFFFAOYSA-N
XLogP7.54
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole?
The IUPAC name of 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole (CID 126725924) is 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole.
What is the SMILES notation for 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole?
The canonical SMILES for 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole is CCCCCc1cc2c3ccccc3n(C)c2cc1-c1ccnc(-c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole?
The InChIKey is WSXKJLMNXGUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4/c1-3-4-5-8-17-13-21-19-9-6-7-10-24(19)34(2)25(21)15-20(17)18-11-12-31-22(14-18)23-16-26(33-32-23)27(28,29)30/h6-7,9-16H,3-5,8H2,1-2H3,(H,32,33).
What are the key properties of 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole?
9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole has a molecular weight of 462.52 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-pentyl-2-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]carbazole is sourced from PubChem (CID 126725924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).