3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C24H20ClF3N4O2 — CID 118478949

IUPAC3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2c(cnn2Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C24H20ClF3N4O2/c1-15(24(26,27)28)34-20-8-7-17(11-29)22(25)21(20)23(33)31-10-9-19-18(14-31)12-30-32(19)13-16-5-3-2-4-6-16/h2-8,12,15H,9-10,13-14H2,1H3
InChIKeyYQLOQPDTKXAEFO-UHFFFAOYSA-N
MW488.90 g/mol
LogP4.98
Rot. Bonds5

About 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118478949) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID118478949
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC Name3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2c(cnn2Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C24H20ClF3N4O2/c1-15(24(26,27)28)34-20-8-7-17(11-29)22(25)21(20)23(33)31-10-9-19-18(14-31)12-30-32(19)13-16-5-3-2-4-6-16/h2-8,12,15H,9-10,13-14H2,1H3
InChIKeyYQLOQPDTKXAEFO-UHFFFAOYSA-N
XLogP4.98
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118478949) is 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is CC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2c(cnn2Cc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is YQLOQPDTKXAEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-15(24(26,27)28)34-20-8-7-17(11-29)22(25)21(20)23(33)31-10-9-19-18(14-31)12-30-32(19)13-16-5-3-2-4-6-16/h2-8,12,15H,9-10,13-14H2,1H3.
What are the key properties of 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 488.90 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118478949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).