(4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole

C17H21ClN2O — CID 163610725

IUPAC(4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole
SMILESCO[C@@H]1CC=CC[C@@H]1[C@H]1CN(c2ccccc2Cl)N=C1C
InChIInChI=1S/C17H21ClN2O/c1-12-14(13-7-3-6-10-17(13)21-2)11-20(19-12)16-9-5-4-8-15(16)18/h3-6,8-9,13-14,17H,7,10-11H2,1-2H3/t13-,14+,17-/m1/s1
InChIKeyHFRLCCKBZYOIID-JKIFEVAISA-N
MW304.82 g/mol
LogP4.13
Rot. Bonds3

About (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole

(4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole (PubChem CID 163610725) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole
PubChem CID163610725
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name(4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole
SMILESCO[C@@H]1CC=CC[C@@H]1[C@H]1CN(c2ccccc2Cl)N=C1C
InChIInChI=1S/C17H21ClN2O/c1-12-14(13-7-3-6-10-17(13)21-2)11-20(19-12)16-9-5-4-8-15(16)18/h3-6,8-9,13-14,17H,7,10-11H2,1-2H3/t13-,14+,17-/m1/s1
InChIKeyHFRLCCKBZYOIID-JKIFEVAISA-N
XLogP4.13
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole?
The IUPAC name of (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole (CID 163610725) is (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole.
What is the SMILES notation for (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole?
The canonical SMILES for (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole is CO[C@@H]1CC=CC[C@@H]1[C@H]1CN(c2ccccc2Cl)N=C1C.
What is the InChIKey of (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole?
The InChIKey is HFRLCCKBZYOIID-JKIFEVAISA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12-14(13-7-3-6-10-17(13)21-2)11-20(19-12)16-9-5-4-8-15(16)18/h3-6,8-9,13-14,17H,7,10-11H2,1-2H3/t13-,14+,17-/m1/s1.
What are the key properties of (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole?
(4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole has a molecular weight of 304.82 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-chlorophenyl)-4-[(1R,6R)-6-methoxycyclohex-3-en-1-yl]-5-methyl-3,4-dihydropyrazole is sourced from PubChem (CID 163610725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).