(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

C20H21ClN2O4 — CID 167321286

IUPAC(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2c(Cl)cnn2[C@H](C)c2ccccc2)CCCC1
InChIInChI=1S/C20H21ClN2O4/c1-13(14-8-4-3-5-9-14)23-18(16(21)12-22-23)20(25)27-17-11-7-6-10-15(17)19(24)26-2/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t13-/m1/s1
InChIKeyJVLHJRLACSDLLD-CYBMUJFWSA-N
MW388.85 g/mol
LogP4.30
Rot. Bonds5

About (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (PubChem CID 167321286) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
PubChem CID167321286
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2c(Cl)cnn2[C@H](C)c2ccccc2)CCCC1
InChIInChI=1S/C20H21ClN2O4/c1-13(14-8-4-3-5-9-14)23-18(16(21)12-22-23)20(25)27-17-11-7-6-10-15(17)19(24)26-2/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t13-/m1/s1
InChIKeyJVLHJRLACSDLLD-CYBMUJFWSA-N
XLogP4.30
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The IUPAC name of (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (CID 167321286) is (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.
What is the SMILES notation for (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The canonical SMILES for (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is COC(=O)C1=C(OC(=O)c2c(Cl)cnn2[C@H](C)c2ccccc2)CCCC1.
What is the InChIKey of (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The InChIKey is JVLHJRLACSDLLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13(14-8-4-3-5-9-14)23-18(16(21)12-22-23)20(25)27-17-11-7-6-10-15(17)19(24)26-2/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate has a molecular weight of 388.85 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167321286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).