(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

C20H23FN2O4 — CID 167321363

IUPAC(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESCOC(=O)C1(OC(=O)c2c(F)cnn2[C@H](C)c2ccccc2)CCCCC1
InChIInChI=1S/C20H23FN2O4/c1-14(15-9-5-3-6-10-15)23-17(16(21)13-22-23)18(24)27-20(19(25)26-2)11-7-4-8-12-20/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyLPMKJOIGCDWYGO-CQSZACIVSA-N
MW374.41 g/mol
LogP3.66
Rot. Bonds5

About (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (PubChem CID 167321363) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
PubChem CID167321363
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESCOC(=O)C1(OC(=O)c2c(F)cnn2[C@H](C)c2ccccc2)CCCCC1
InChIInChI=1S/C20H23FN2O4/c1-14(15-9-5-3-6-10-15)23-17(16(21)13-22-23)18(24)27-20(19(25)26-2)11-7-4-8-12-20/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3/t14-/m1/s1
InChIKeyLPMKJOIGCDWYGO-CQSZACIVSA-N
XLogP3.66
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The IUPAC name of (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (CID 167321363) is (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.
What is the SMILES notation for (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The canonical SMILES for (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is COC(=O)C1(OC(=O)c2c(F)cnn2[C@H](C)c2ccccc2)CCCCC1.
What is the InChIKey of (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The InChIKey is LPMKJOIGCDWYGO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-14(15-9-5-3-6-10-15)23-17(16(21)13-22-23)18(24)27-20(19(25)26-2)11-7-4-8-12-20/h3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167321363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).