9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C18H19ClN2OS — CID 5158208

IUPAC9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCC1(C)Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C18H19ClN2OS/c1-3-8-18(2)21-15(11-14(20-21)17-5-4-9-23-17)13-10-12(19)6-7-16(13)22-18/h4-7,9-10,15H,3,8,11H2,1-2H3
InChIKeyGJRHIYWRLWZXAU-UHFFFAOYSA-N
MW346.88 g/mol
LogP5.46
Rot. Bonds3

About 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5158208) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID5158208
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCC1(C)Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C18H19ClN2OS/c1-3-8-18(2)21-15(11-14(20-21)17-5-4-9-23-17)13-10-12(19)6-7-16(13)22-18/h4-7,9-10,15H,3,8,11H2,1-2H3
InChIKeyGJRHIYWRLWZXAU-UHFFFAOYSA-N
XLogP5.46
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.88
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1271450
9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4248922
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92844126
(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one
CID 7922039
5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3121942
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121992
9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4685716
9-chloro-5-(2-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5005845
2-[(5R,10bR)-9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
CID 92836253
(5R,10bS)-9-chloro-5-(4-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900983
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
(5S,10bR)-9-chloro-2-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456290

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 5158208) is 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CCCC1(C)Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21.
What is the InChIKey of 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is GJRHIYWRLWZXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-3-8-18(2)21-15(11-14(20-21)17-5-4-9-23-17)13-10-12(19)6-7-16(13)22-18/h4-7,9-10,15H,3,8,11H2,1-2H3.
What are the key properties of 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 346.88 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5158208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).