(4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C19H24N2O4 — CID 99622317

IUPAC(4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC1CCC(OC(=O)C2=NN(c3ccccc3)[C@@H](C(C)=O)C2)CC1
InChIInChI=1S/C19H24N2O4/c1-13(22)18-12-17(20-21(18)14-6-4-3-5-7-14)19(23)25-16-10-8-15(24-2)9-11-16/h3-7,15-16,18H,8-12H2,1-2H3/t15?,16?,18-/m1/s1
InChIKeyZJLGBWPDVVGQQO-LEOMRAHMSA-N
MW344.41 g/mol
LogP2.71
Rot. Bonds5

About (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

(4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 99622317) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID99622317
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC1CCC(OC(=O)C2=NN(c3ccccc3)[C@@H](C(C)=O)C2)CC1
InChIInChI=1S/C19H24N2O4/c1-13(22)18-12-17(20-21(18)14-6-4-3-5-7-14)19(23)25-16-10-8-15(24-2)9-11-16/h3-7,15-16,18H,8-12H2,1-2H3/t15?,16?,18-/m1/s1
InChIKeyZJLGBWPDVVGQQO-LEOMRAHMSA-N
XLogP2.71
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 99622317) is (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is COC1CCC(OC(=O)C2=NN(c3ccccc3)[C@@H](C(C)=O)C2)CC1.
What is the InChIKey of (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is ZJLGBWPDVVGQQO-LEOMRAHMSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(22)18-12-17(20-21(18)14-6-4-3-5-7-14)19(23)25-16-10-8-15(24-2)9-11-16/h3-7,15-16,18H,8-12H2,1-2H3/t15?,16?,18-/m1/s1.
What are the key properties of (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
(4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl) (3R)-3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 99622317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).