(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

C16H20N2O — CID 98074658

IUPAC(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESCc1ccc(N2N=C3CCCCC[C@H]3C2=O)c(C)c1
InChIInChI=1S/C16H20N2O/c1-11-8-9-15(12(2)10-11)18-16(19)13-6-4-3-5-7-14(13)17-18/h8-10,13H,3-7H2,1-2H3/t13-/m1/s1
InChIKeyFNBKPTMOOVSQOW-CYBMUJFWSA-N
MW256.35 g/mol
LogP3.59
Rot. Bonds1

About (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (PubChem CID 98074658) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
PubChem CID98074658
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESCc1ccc(N2N=C3CCCCC[C@H]3C2=O)c(C)c1
InChIInChI=1S/C16H20N2O/c1-11-8-9-15(12(2)10-11)18-16(19)13-6-4-3-5-7-14(13)17-18/h8-10,13H,3-7H2,1-2H3/t13-/m1/s1
InChIKeyFNBKPTMOOVSQOW-CYBMUJFWSA-N
XLogP3.59
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The IUPAC name of (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (CID 98074658) is (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.
What is the SMILES notation for (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The canonical SMILES for (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is Cc1ccc(N2N=C3CCCCC[C@H]3C2=O)c(C)c1.
What is the InChIKey of (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The InChIKey is FNBKPTMOOVSQOW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O/c1-11-8-9-15(12(2)10-11)18-16(19)13-6-4-3-5-7-14(13)17-18/h8-10,13H,3-7H2,1-2H3/t13-/m1/s1.
What are the key properties of (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one has a molecular weight of 256.35 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 98074658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).