methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate

C17H14ClFN2O2 — CID 1214823

IUPACmethyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H14ClFN2O2/c1-23-17(22)15-10-16(11-2-6-13(19)7-3-11)21(20-15)14-8-4-12(18)5-9-14/h2-9,16H,10H2,1H3/t16-/m1/s1
InChIKeyCPFSHCJKUAXPOO-MRXNPFEDSA-N
MW332.76 g/mol
LogP3.96
Rot. Bonds3

About methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate

methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 1214823) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID1214823
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Namemethyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H14ClFN2O2/c1-23-17(22)15-10-16(11-2-6-13(19)7-3-11)21(20-15)14-8-4-12(18)5-9-14/h2-9,16H,10H2,1H3/t16-/m1/s1
InChIKeyCPFSHCJKUAXPOO-MRXNPFEDSA-N
XLogP3.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (CID 1214823) is methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is COC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is CPFSHCJKUAXPOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c1-23-17(22)15-10-16(11-2-6-13(19)7-3-11)21(20-15)14-8-4-12(18)5-9-14/h2-9,16H,10H2,1H3/t16-/m1/s1.
What are the key properties of methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 332.76 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 1214823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).