methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate

C23H22FN3O4 — CID 90620235

IUPACmethyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C23H22FN3O4/c1-26-19(13-18(25-26)15-8-4-3-5-9-15)22(28)27-14-16(12-20(27)23(29)30-2)31-21-11-7-6-10-17(21)24/h3-11,13,16,20H,12,14H2,1-2H3
InChIKeyNDQNFLWABBCBSN-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 90620235) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID90620235
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C23H22FN3O4/c1-26-19(13-18(25-26)15-8-4-3-5-9-15)22(28)27-14-16(12-20(27)23(29)30-2)31-21-11-7-6-10-17(21)24/h3-11,13,16,20H,12,14H2,1-2H3
InChIKeyNDQNFLWABBCBSN-UHFFFAOYSA-N
XLogP3.06
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate (CID 90620235) is methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(-c2ccccc2)nn1C.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is NDQNFLWABBCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-26-19(13-18(25-26)15-8-4-3-5-9-15)22(28)27-14-16(12-20(27)23(29)30-2)31-21-11-7-6-10-17(21)24/h3-11,13,16,20H,12,14H2,1-2H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).