4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile

C20H21N7OS — CID 53019555

IUPAC4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
SMILESCCn1c(SC)nnc1-c1nn(C)c2c1CN(C(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H21N7OS/c1-4-27-18(22-23-20(27)29-3)17-15-12-26(10-9-16(15)25(2)24-17)19(28)14-7-5-13(11-21)6-8-14/h5-8H,4,9-10,12H2,1-3H3
InChIKeySXHIIXFZQQZAFM-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.49
Rot. Bonds4

About 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile

4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile (PubChem CID 53019555) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
PubChem CID53019555
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
SMILESCCn1c(SC)nnc1-c1nn(C)c2c1CN(C(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H21N7OS/c1-4-27-18(22-23-20(27)29-3)17-15-12-26(10-9-16(15)25(2)24-17)19(28)14-7-5-13(11-21)6-8-14/h5-8H,4,9-10,12H2,1-3H3
InChIKeySXHIIXFZQQZAFM-UHFFFAOYSA-N
XLogP2.49
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 53019518
[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53019534
3-cyclopentyl-1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 53019557
(2-fluorophenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53019513
(2-ethoxyphenyl)-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53019525
(3,4-dimethoxyphenyl)-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 83273713
[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone
CID 83273718
(3-chlorophenyl)-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 83273712
(2-bromophenyl)-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53011849
(5-bromofuran-2-yl)-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53019475
3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50834796
1-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
CID 83273703

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile (CID 53019555) is 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile is CCn1c(SC)nnc1-c1nn(C)c2c1CN(C(=O)c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile?
The InChIKey is SXHIIXFZQQZAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-4-27-18(22-23-20(27)29-3)17-15-12-26(10-9-16(15)25(2)24-17)19(28)14-7-5-13(11-21)6-8-14/h5-8H,4,9-10,12H2,1-3H3.
What are the key properties of 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile?
4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile has a molecular weight of 407.50 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile is sourced from PubChem (CID 53019555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).