(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

C21H20ClFN2OS — CID 142592536

IUPAC(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCSc1ccc(-c2nn(-c3ccc(F)c(Cl)c3)c3c2CCO[C@H](C)C3)cc1
InChIInChI=1S/C21H20ClFN2OS/c1-13-11-20-17(9-10-26-13)21(14-3-6-16(27-2)7-4-14)24-25(20)15-5-8-19(23)18(22)12-15/h3-8,12-13H,9-11H2,1-2H3/t13-/m1/s1
InChIKeyMWUIOIHRJSDVRX-CYBMUJFWSA-N
MW402.92 g/mol
LogP5.56
Rot. Bonds3

About (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (PubChem CID 142592536) has the molecular formula C21H20ClFN2OS and a molecular weight of 402.92 g/mol. Its IUPAC name is (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
PubChem CID142592536
Molecular FormulaC21H20ClFN2OS
Molecular Weight402.92 g/mol
Exact Mass402.10
IUPAC Name(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCSc1ccc(-c2nn(-c3ccc(F)c(Cl)c3)c3c2CCO[C@H](C)C3)cc1
InChIInChI=1S/C21H20ClFN2OS/c1-13-11-20-17(9-10-26-13)21(14-3-6-16(27-2)7-4-14)24-25(20)15-5-8-19(23)18(22)12-15/h3-8,12-13H,9-11H2,1-2H3/t13-/m1/s1
InChIKeyMWUIOIHRJSDVRX-CYBMUJFWSA-N
XLogP5.56
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(3-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592604
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride
CID 142592340
5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine
CID 156689097
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592496
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592596
(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592470
methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate
CID 142592405
(6R)-1-(4-chloro-3-fluorophenyl)-3-(2,6-dimethyl-4-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592578
(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592495
5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine
CID 142592338
4-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]benzenesulfonamide
CID 142592346
1-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287468

Frequently Asked Questions

What is the IUPAC name of (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The IUPAC name of (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (CID 142592536) is (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.
What is the SMILES notation for (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The canonical SMILES for (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is CSc1ccc(-c2nn(-c3ccc(F)c(Cl)c3)c3c2CCO[C@H](C)C3)cc1.
What is the InChIKey of (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The InChIKey is MWUIOIHRJSDVRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClFN2OS/c1-13-11-20-17(9-10-26-13)21(14-3-6-16(27-2)7-4-14)24-25(20)15-5-8-19(23)18(22)12-15/h3-8,12-13H,9-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole has a molecular weight of 402.92 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is sourced from PubChem (CID 142592536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).