5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine

C24H21ClF3N5 — CID 134328276

IUPAC5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(Cl)cccc5C(F)(F)F)cc34)cc2)CC1
InChIInChI=1S/C24H21ClF3N5/c1-32-9-11-33(12-10-32)16-7-5-15(6-8-16)23-17-13-20(29-14-21(17)30-31-23)22-18(24(26,27)28)3-2-4-19(22)25/h2-8,13-14H,9-12H2,1H3,(H,30,31)
InChIKeyQVGWBTYTEUGLLR-UHFFFAOYSA-N
MW471.91 g/mol
LogP5.72
Rot. Bonds3

About 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine

5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 134328276) has the molecular formula C24H21ClF3N5 and a molecular weight of 471.91 g/mol. Its IUPAC name is 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID134328276
Molecular FormulaC24H21ClF3N5
Molecular Weight471.91 g/mol
Exact Mass471.14
IUPAC Name5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(Cl)cccc5C(F)(F)F)cc34)cc2)CC1
InChIInChI=1S/C24H21ClF3N5/c1-32-9-11-33(12-10-32)16-7-5-15(6-8-16)23-17-13-20(29-14-21(17)30-31-23)22-18(24(26,27)28)3-2-4-19(22)25/h2-8,13-14H,9-12H2,1H3,(H,30,31)
InChIKeyQVGWBTYTEUGLLR-UHFFFAOYSA-N
XLogP5.72
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine (CID 134328276) is 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine is CN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(Cl)cccc5C(F)(F)F)cc34)cc2)CC1.
What is the InChIKey of 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is QVGWBTYTEUGLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5/c1-32-9-11-33(12-10-32)16-7-5-15(6-8-16)23-17-13-20(29-14-21(17)30-31-23)22-18(24(26,27)28)3-2-4-19(22)25/h2-8,13-14H,9-12H2,1H3,(H,30,31).
What are the key properties of 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine?
5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 471.91 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 134328276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).