4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole

C15H17ClN2OS — CID 143910974

IUPAC4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole
SMILESClC1=CC=C(Sc2cnn(C3CCCCO3)c2)C=CC1
InChIInChI=1S/C15H17ClN2OS/c16-12-4-3-5-13(8-7-12)20-14-10-17-18(11-14)15-6-1-2-9-19-15/h3,5,7-8,10-11,15H,1-2,4,6,9H2
InChIKeyKAZBPBVJBWGFDA-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.64
Rot. Bonds3

About 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole

4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole (PubChem CID 143910974) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole
PubChem CID143910974
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole
SMILESClC1=CC=C(Sc2cnn(C3CCCCO3)c2)C=CC1
InChIInChI=1S/C15H17ClN2OS/c16-12-4-3-5-13(8-7-12)20-14-10-17-18(11-14)15-6-1-2-9-19-15/h3,5,7-8,10-11,15H,1-2,4,6,9H2
InChIKeyKAZBPBVJBWGFDA-UHFFFAOYSA-N
XLogP4.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[(2S)-oxan-2-yl]pyrazole
CID 124506510
ethane;4-methyl-1-(oxan-2-yl)pyrazole
CID 145071415
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
5-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]pyrimidine
CID 126433846
4-bromo-1-(oxolan-2-yl)pyrazole
CID 130806899
4-(2,4-dichlorophenyl)-1-(oxan-2-yl)pyrazole
CID 122561537
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole
CID 140928225
3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile
CID 172991022
3-deuterio-1-(oxan-2-yl)pyrazol-4-amine
CID 175855402
6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 165117179
3-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]cyclobutan-1-amine
CID 167978748

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole (CID 143910974) is 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole is ClC1=CC=C(Sc2cnn(C3CCCCO3)c2)C=CC1.
What is the InChIKey of 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole?
The InChIKey is KAZBPBVJBWGFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c16-12-4-3-5-13(8-7-12)20-14-10-17-18(11-14)15-6-1-2-9-19-15/h3,5,7-8,10-11,15H,1-2,4,6,9H2.
What are the key properties of 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole?
4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole has a molecular weight of 308.83 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorocyclohepta-1,3,6-trien-1-yl)sulfanyl-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 143910974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).