2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile

C19H21ClN4O2 — CID 148843870

IUPAC2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile
SMILESCC(C)C(C)Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C19H21ClN4O2/c1-11(2)12(3)26-16-5-4-13(8-21)18(20)17(16)19(25)24-7-6-15-14(10-24)9-22-23-15/h4-5,9,11-12H,6-7,10H2,1-3H3,(H,22,23)
InChIKeyOWBOQUWTOUFZEP-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.56
Rot. Bonds4

About 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile

2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile (PubChem CID 148843870) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile
PubChem CID148843870
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile
SMILESCC(C)C(C)Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C19H21ClN4O2/c1-11(2)12(3)26-16-5-4-13(8-21)18(20)17(16)19(25)24-7-6-15-14(10-24)9-22-23-15/h4-5,9,11-12H,6-7,10H2,1-3H3,(H,22,23)
InChIKeyOWBOQUWTOUFZEP-UHFFFAOYSA-N
XLogP3.56
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile?
The IUPAC name of 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile (CID 148843870) is 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile is CC(C)C(C)Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile?
The InChIKey is OWBOQUWTOUFZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-11(2)12(3)26-16-5-4-13(8-21)18(20)17(16)19(25)24-7-6-15-14(10-24)9-22-23-15/h4-5,9,11-12H,6-7,10H2,1-3H3,(H,22,23).
What are the key properties of 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile?
2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile has a molecular weight of 372.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile is sourced from PubChem (CID 148843870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).