(1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol

C20H26N2O — CID 130289971

IUPAC(1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol
SMILESCc1cc(C)n(C2C[C@@H](C)[C@@H](C)[C@H](O)C=C2c2ccccc2)n1
InChIInChI=1S/C20H26N2O/c1-13-10-19(22-15(3)11-14(2)21-22)18(12-20(23)16(13)4)17-8-6-5-7-9-17/h5-9,11-13,16,19-20,23H,10H2,1-4H3/t13-,16-,19?,20-/m1/s1
InChIKeyZFJDMKQTBGWETC-IZUGRSKYSA-N
MW310.44 g/mol
LogP4.16
Rot. Bonds2

About (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol

(1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol (PubChem CID 130289971) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol.

Molecular Properties

Compound Name(1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol
PubChem CID130289971
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol
SMILESCc1cc(C)n(C2C[C@@H](C)[C@@H](C)[C@H](O)C=C2c2ccccc2)n1
InChIInChI=1S/C20H26N2O/c1-13-10-19(22-15(3)11-14(2)21-22)18(12-20(23)16(13)4)17-8-6-5-7-9-17/h5-9,11-13,16,19-20,23H,10H2,1-4H3/t13-,16-,19?,20-/m1/s1
InChIKeyZFJDMKQTBGWETC-IZUGRSKYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol?
The IUPAC name of (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol (CID 130289971) is (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol.
What is the SMILES notation for (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol?
The canonical SMILES for (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol is Cc1cc(C)n(C2C[C@@H](C)[C@@H](C)[C@H](O)C=C2c2ccccc2)n1.
What is the InChIKey of (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol?
The InChIKey is ZFJDMKQTBGWETC-IZUGRSKYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-13-10-19(22-15(3)11-14(2)21-22)18(12-20(23)16(13)4)17-8-6-5-7-9-17/h5-9,11-13,16,19-20,23H,10H2,1-4H3/t13-,16-,19?,20-/m1/s1.
What are the key properties of (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol?
(1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol has a molecular weight of 310.44 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-4-(3,5-dimethylpyrazol-1-yl)-6,7-dimethyl-3-phenylcyclohept-2-en-1-ol is sourced from PubChem (CID 130289971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).