3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate

C19H18FN3O2 — CID 52721832

IUPAC3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCCCc2ccncc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c1-14-18(13-22-23(14)17-6-4-16(20)5-7-17)19(24)25-12-2-3-15-8-10-21-11-9-15/h4-11,13H,2-3,12H2,1H3
InChIKeyMBXDQZCBPCCBDU-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.50
Rot. Bonds6

About 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate

3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate (PubChem CID 52721832) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
PubChem CID52721832
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCCCc2ccncc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c1-14-18(13-22-23(14)17-6-4-16(20)5-7-17)19(24)25-12-2-3-15-8-10-21-11-9-15/h4-11,13H,2-3,12H2,1H3
InChIKeyMBXDQZCBPCCBDU-UHFFFAOYSA-N
XLogP3.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate (CID 52721832) is 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate is Cc1c(C(=O)OCCCc2ccncc2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is MBXDQZCBPCCBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-14-18(13-22-23(14)17-6-4-16(20)5-7-17)19(24)25-12-2-3-15-8-10-21-11-9-15/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate?
3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 52721832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).