(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C16H12ClF3N4O — CID 56898693

IUPAC(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3c(Cl)cccc3c2C1
InChIInChI=1S/C16H12ClF3N4O/c17-10-3-1-2-8-9-7-24(5-4-11(9)21-14(8)10)15(25)12-6-13(23-22-12)16(18,19)20/h1-3,6,21H,4-5,7H2,(H,22,23)
InChIKeyUKAKJGSNDWFHAR-UHFFFAOYSA-N
MW368.75 g/mol
LogP3.76
Rot. Bonds1

About (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 56898693) has the molecular formula C16H12ClF3N4O and a molecular weight of 368.75 g/mol. Its IUPAC name is (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID56898693
Molecular FormulaC16H12ClF3N4O
Molecular Weight368.75 g/mol
Exact Mass368.07
IUPAC Name(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3c(Cl)cccc3c2C1
InChIInChI=1S/C16H12ClF3N4O/c17-10-3-1-2-8-9-7-24(5-4-11(9)21-14(8)10)15(25)12-6-13(23-22-12)16(18,19)20/h1-3,6,21H,4-5,7H2,(H,22,23)
InChIKeyUKAKJGSNDWFHAR-UHFFFAOYSA-N
XLogP3.76
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 56898693) is (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3c(Cl)cccc3c2C1.
What is the InChIKey of (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is UKAKJGSNDWFHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O/c17-10-3-1-2-8-9-7-24(5-4-11(9)21-14(8)10)15(25)12-6-13(23-22-12)16(18,19)20/h1-3,6,21H,4-5,7H2,(H,22,23).
What are the key properties of (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 368.75 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 56898693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).