(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate

C25H28FN3O3 — CID 174603905

IUPAC(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(OCCCN3CCCC3C)cc2)cc1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O3/c1-18-5-3-14-28(18)15-4-16-31-22-12-8-21(9-13-22)29-17-24(19(2)27-29)25(30)32-23-10-6-20(26)7-11-23/h6-13,17-18H,3-5,14-16H2,1-2H3
InChIKeyLJMQEXHRCWYVRI-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.79
Rot. Bonds8

About (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate

(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate (PubChem CID 174603905) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
PubChem CID174603905
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(OCCCN3CCCC3C)cc2)cc1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O3/c1-18-5-3-14-28(18)15-4-16-31-22-12-8-21(9-13-22)29-17-24(19(2)27-29)25(30)32-23-10-6-20(26)7-11-23/h6-13,17-18H,3-5,14-16H2,1-2H3
InChIKeyLJMQEXHRCWYVRI-UHFFFAOYSA-N
XLogP4.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate?
The IUPAC name of (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate (CID 174603905) is (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate is Cc1nn(-c2ccc(OCCCN3CCCC3C)cc2)cc1C(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate?
The InChIKey is LJMQEXHRCWYVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-18-5-3-14-28(18)15-4-16-31-22-12-8-21(9-13-22)29-17-24(19(2)27-29)25(30)32-23-10-6-20(26)7-11-23/h6-13,17-18H,3-5,14-16H2,1-2H3.
What are the key properties of (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate?
(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 174603905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).