(3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol

C20H21ClN2O2 — CID 129237701

IUPAC(3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol
SMILESOC1=C/CC/C=c2/c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=C\1
InChIInChI=1S/C20H21ClN2O2/c21-15-5-7-16(8-6-15)23-19-4-2-1-3-17(24)13-18(19)20(22-23)14-9-11-25-12-10-14/h3-8,13-14,24H,1-2,9-12H2/b17-3+,18-13+,19-4+
InChIKeyJSRFNXSSFAMTFW-MEYFECBDSA-N
MW356.85 g/mol
LogP3.22
Rot. Bonds2

About (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol

(3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol (PubChem CID 129237701) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol.

Molecular Properties

Compound Name(3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol
PubChem CID129237701
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol
SMILESOC1=C/CC/C=c2/c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=C\1
InChIInChI=1S/C20H21ClN2O2/c21-15-5-7-16(8-6-15)23-19-4-2-1-3-17(24)13-18(19)20(22-23)14-9-11-25-12-10-14/h3-8,13-14,24H,1-2,9-12H2/b17-3+,18-13+,19-4+
InChIKeyJSRFNXSSFAMTFW-MEYFECBDSA-N
XLogP3.22
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol?
The IUPAC name of (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol (CID 129237701) is (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol.
What is the SMILES notation for (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol?
The canonical SMILES for (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol is OC1=C/CC/C=c2/c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=C\1.
What is the InChIKey of (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol?
The InChIKey is JSRFNXSSFAMTFW-MEYFECBDSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-15-5-7-16(8-6-15)23-19-4-2-1-3-17(24)13-18(19)20(22-23)14-9-11-25-12-10-14/h3-8,13-14,24H,1-2,9-12H2/b17-3+,18-13+,19-4+.
What are the key properties of (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol?
(3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol has a molecular weight of 356.85 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol is sourced from PubChem (CID 129237701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).