3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile

C24H19ClN6S — CID 136639916

IUPAC3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile
SMILESCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(-c2cnccc2C#N)cc1Cl
InChIInChI=1S/C24H19ClN6S/c1-31-24-21(22(30-31)20-4-2-3-8-28-20)23(32-11-10-29-24)17-6-5-15(12-19(17)25)18-14-27-9-7-16(18)13-26/h2-9,12,14,23,29H,10-11H2,1H3
InChIKeySEKDQUXAECQTCJ-UHFFFAOYSA-N
MW458.98 g/mol
LogP5.32
Rot. Bonds3

About 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile

3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile (PubChem CID 136639916) has the molecular formula C24H19ClN6S and a molecular weight of 458.98 g/mol. Its IUPAC name is 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile
PubChem CID136639916
Molecular FormulaC24H19ClN6S
Molecular Weight458.98 g/mol
Exact Mass458.11
IUPAC Name3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile
SMILESCn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(-c2cnccc2C#N)cc1Cl
InChIInChI=1S/C24H19ClN6S/c1-31-24-21(22(30-31)20-4-2-3-8-28-20)23(32-11-10-29-24)17-6-5-15(12-19(17)25)18-14-27-9-7-16(18)13-26/h2-9,12,14,23,29H,10-11H2,1H3
InChIKeySEKDQUXAECQTCJ-UHFFFAOYSA-N
XLogP5.32
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.98
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 137072736
4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640031
1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136639923
(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640071
4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
CID 136639951
(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile
CID 136634684
3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile
CID 136639935
4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640010
3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol
CID 136639929
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136639884
[4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane
CID 136640201
3-(4-chlorophenyl)pyridine-4-carbonitrile
CID 124706969

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile (CID 136639916) is 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile is Cn1nc(-c2ccccn2)c2c1NCCSC2c1ccc(-c2cnccc2C#N)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile?
The InChIKey is SEKDQUXAECQTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6S/c1-31-24-21(22(30-31)20-4-2-3-8-28-20)23(32-11-10-29-24)17-6-5-15(12-19(17)25)18-14-27-9-7-16(18)13-26/h2-9,12,14,23,29H,10-11H2,1H3.
What are the key properties of 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile?
3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile has a molecular weight of 458.98 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 136639916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).