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

C17H12FN5O3 — CID 164718767

IUPAC5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)[nH]n1
InChIInChI=1S/C17H12FN5O3/c18-10-1-2-14(12(7-10)17-25-5-6-26-17)23-15(3-4-20-23)16(24)13-8-11(9-19)21-22-13/h1-4,7-8,17H,5-6H2,(H,21,22)
InChIKeyUKGCRLLBZDTJRN-UHFFFAOYSA-N
MW353.31 g/mol
LogP1.88
Rot. Bonds4

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

5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile (PubChem CID 164718767) has the molecular formula C17H12FN5O3 and a molecular weight of 353.31 g/mol. Its IUPAC name is 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile
PubChem CID164718767
Molecular FormulaC17H12FN5O3
Molecular Weight353.31 g/mol
Exact Mass353.09
IUPAC Name5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)[nH]n1
InChIInChI=1S/C17H12FN5O3/c18-10-1-2-14(12(7-10)17-25-5-6-26-17)23-15(3-4-20-23)16(24)13-8-11(9-19)21-22-13/h1-4,7-8,17H,5-6H2,(H,21,22)
InChIKeyUKGCRLLBZDTJRN-UHFFFAOYSA-N
XLogP1.88
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile (CID 164718767) is 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile is N#Cc1cc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)[nH]n1.
What is the InChIKey of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile?
The InChIKey is UKGCRLLBZDTJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3/c18-10-1-2-14(12(7-10)17-25-5-6-26-17)23-15(3-4-20-23)16(24)13-8-11(9-19)21-22-13/h1-4,7-8,17H,5-6H2,(H,21,22).
What are the key properties of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile?
5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile has a molecular weight of 353.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 164718767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).