3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile

C18H14FN5O3 — CID 164718908

IUPAC3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)cc1C#N
InChIInChI=1S/C18H14FN5O3/c1-23-12(10-20)9-14(22-23)17(25)16-4-5-21-24(16)15-3-2-11(19)8-13(15)18-26-6-7-27-18/h2-5,8-9,18H,6-7H2,1H3
InChIKeyDQZOVLZZHMUIKK-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.89
Rot. Bonds4

About 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile

3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 164718908) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
PubChem CID164718908
Molecular FormulaC18H14FN5O3
Molecular Weight367.34 g/mol
Exact Mass367.11
IUPAC Name3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)cc1C#N
InChIInChI=1S/C18H14FN5O3/c1-23-12(10-20)9-14(22-23)17(25)16-4-5-21-24(16)15-3-2-11(19)8-13(15)18-26-6-7-27-18/h2-5,8-9,18H,6-7H2,1H3
InChIKeyDQZOVLZZHMUIKK-UHFFFAOYSA-N
XLogP1.89
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile (CID 164718908) is 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile is Cn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)cc1C#N.
What is the InChIKey of 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is DQZOVLZZHMUIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3/c1-23-12(10-20)9-14(22-23)17(25)16-4-5-21-24(16)15-3-2-11(19)8-13(15)18-26-6-7-27-18/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 367.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 164718908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).