3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole

C15H17ClN2O — CID 114798880

IUPAC3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCOc1cccc(-n2nc3c(c2Cl)CCCCC3)c1
InChIInChI=1S/C15H17ClN2O/c1-19-12-7-5-6-11(10-12)18-15(16)13-8-3-2-4-9-14(13)17-18/h5-7,10H,2-4,8-9H2,1H3
InChIKeyVZBLPFBITQZDER-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.80
Rot. Bonds2

About 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole

3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (PubChem CID 114798880) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
PubChem CID114798880
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCOc1cccc(-n2nc3c(c2Cl)CCCCC3)c1
InChIInChI=1S/C15H17ClN2O/c1-19-12-7-5-6-11(10-12)18-15(16)13-8-3-2-4-9-14(13)17-18/h5-7,10H,2-4,8-9H2,1H3
InChIKeyVZBLPFBITQZDER-UHFFFAOYSA-N
XLogP3.80
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66020951
3-chloro-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindazole
CID 66022173
3-chloro-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 66023397
3-chloro-2-(3,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 66021756
3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66022207
2-(4-chloro-3-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole
CID 21219462
3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66021415
3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66016704
5-chloro-3-cyclopropyl-1-(3-methoxyphenyl)pyrazole-4-carbonitrile
CID 114798809
3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 79822674
5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 114798549
3-chloro-2-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 66020393

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (CID 114798880) is 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is COc1cccc(-n2nc3c(c2Cl)CCCCC3)c1.
What is the InChIKey of 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The InChIKey is VZBLPFBITQZDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-19-12-7-5-6-11(10-12)18-15(16)13-8-3-2-4-9-14(13)17-18/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole has a molecular weight of 276.77 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 114798880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).