(6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride

C18H17Cl2FN4 — CID 170327971

IUPAC(6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride
SMILESC[C@H]1Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccncc3)c2CN1.[Cl-].[H+]
InChIInChI=1S/C18H16ClFN4.ClH/c1-11-10-24-16(9-22-11)17(12-4-6-21-7-5-12)18(23-24)14-3-2-13(19)8-15(14)20;/h2-8,11,22H,9-10H2,1H3;1H/t11-;/m0./s1
InChIKeyHUNVLVKMKGXWGS-MERQFXBCSA-N
MW379.27 g/mol
LogP1.01
Rot. Bonds2

About (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride

(6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride (PubChem CID 170327971) has the molecular formula C18H17Cl2FN4 and a molecular weight of 379.27 g/mol. Its IUPAC name is (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride.

Molecular Properties

Compound Name(6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride
PubChem CID170327971
Molecular FormulaC18H17Cl2FN4
Molecular Weight379.27 g/mol
Exact Mass378.08
IUPAC Name(6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride
SMILESC[C@H]1Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccncc3)c2CN1.[Cl-].[H+]
InChIInChI=1S/C18H16ClFN4.ClH/c1-11-10-24-16(9-22-11)17(12-4-6-21-7-5-12)18(23-24)14-3-2-13(19)8-15(14)20;/h2-8,11,22H,9-10H2,1H3;1H/t11-;/m0./s1
InChIKeyHUNVLVKMKGXWGS-MERQFXBCSA-N
XLogP1.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride?
The IUPAC name of (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride (CID 170327971) is (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride.
What is the SMILES notation for (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride?
The canonical SMILES for (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride is C[C@H]1Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccncc3)c2CN1.[Cl-].[H+].
What is the InChIKey of (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride?
The InChIKey is HUNVLVKMKGXWGS-MERQFXBCSA-N. The full InChI is InChI=1S/C18H16ClFN4.ClH/c1-11-10-24-16(9-22-11)17(12-4-6-21-7-5-12)18(23-24)14-3-2-13(19)8-15(14)20;/h2-8,11,22H,9-10H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride?
(6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride has a molecular weight of 379.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-chloro-2-fluorophenyl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydron;chloride is sourced from PubChem (CID 170327971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).