3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride

C20H17ClF2N4 — CID 131733416

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CNCC3)c1
InChIInChI=1S/C20H16F2N4.ClH/c21-16-5-4-15(18(22)9-16)12-26-19-6-7-24-11-17(19)20(25-26)14-3-1-2-13(8-14)10-23;/h1-5,8-9,24H,6-7,11-12H2;1H
InChIKeyDUMMSBDOGDBQOG-UHFFFAOYSA-N
MW386.83 g/mol
LogP3.82
Rot. Bonds3

About 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride

3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride (PubChem CID 131733416) has the molecular formula C20H17ClF2N4 and a molecular weight of 386.83 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride
PubChem CID131733416
Molecular FormulaC20H17ClF2N4
Molecular Weight386.83 g/mol
Exact Mass386.11
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CNCC3)c1
InChIInChI=1S/C20H16F2N4.ClH/c21-16-5-4-15(18(22)9-16)12-26-19-6-7-24-11-17(19)20(25-26)14-3-1-2-13(8-14)10-23;/h1-5,8-9,24H,6-7,11-12H2;1H
InChIKeyDUMMSBDOGDBQOG-UHFFFAOYSA-N
XLogP3.82
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride (CID 131733416) is 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CNCC3)c1.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride?
The InChIKey is DUMMSBDOGDBQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4.ClH/c21-16-5-4-15(18(22)9-16)12-26-19-6-7-24-11-17(19)20(25-26)14-3-1-2-13(8-14)10-23;/h1-5,8-9,24H,6-7,11-12H2;1H.
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride?
3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride has a molecular weight of 386.83 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 131733416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).