4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine

C30H23FN6O2 — CID 69454322

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine
SMILESCn1cc(-c2ccncc2)c(-c2cccc(F)c2)n1.c1cc(-c2cn[nH]c2-c2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C15H12FN3.C15H11N3O2/c1-19-10-14(11-5-7-17-8-6-11)15(18-19)12-3-2-4-13(16)9-12;1-2-13-14(20-9-19-13)7-11(1)15-12(8-17-18-15)10-3-5-16-6-4-10/h2-10H,1H3;1-8H,9H2,(H,17,18)
InChIKeyCKBPWIVGOOVGHN-UHFFFAOYSA-N
MW518.55 g/mol
LogP6.16
Rot. Bonds4

About 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine

4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine (PubChem CID 69454322) has the molecular formula C30H23FN6O2 and a molecular weight of 518.55 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine
PubChem CID69454322
Molecular FormulaC30H23FN6O2
Molecular Weight518.55 g/mol
Exact Mass518.19
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine
SMILESCn1cc(-c2ccncc2)c(-c2cccc(F)c2)n1.c1cc(-c2cn[nH]c2-c2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C15H12FN3.C15H11N3O2/c1-19-10-14(11-5-7-17-8-6-11)15(18-19)12-3-2-4-13(16)9-12;1-2-13-14(20-9-19-13)7-11(1)15-12(8-17-18-15)10-3-5-16-6-4-10/h2-10H,1H3;1-8H,9H2,(H,17,18)
InChIKeyCKBPWIVGOOVGHN-UHFFFAOYSA-N
XLogP6.16
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine (CID 69454322) is 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine is Cn1cc(-c2ccncc2)c(-c2cccc(F)c2)n1.c1cc(-c2cn[nH]c2-c2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine?
The InChIKey is CKBPWIVGOOVGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3.C15H11N3O2/c1-19-10-14(11-5-7-17-8-6-11)15(18-19)12-3-2-4-13(16)9-12;1-2-13-14(20-9-19-13)7-11(1)15-12(8-17-18-15)10-3-5-16-6-4-10/h2-10H,1H3;1-8H,9H2,(H,17,18).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine?
4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine has a molecular weight of 518.55 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]pyridine;4-[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]pyridine is sourced from PubChem (CID 69454322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).