1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

C20H20FN3O2 — CID 167855912

IUPAC1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCC(CCc1cccnc1)OC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C20H20FN3O2/c1-2-17(10-5-14-4-3-11-22-13-14)26-20(25)19-12-18(23-24-19)15-6-8-16(21)9-7-15/h3-4,6-9,11-13,17H,2,5,10H2,1H3,(H,23,24)
InChIKeyUQWMEAAZZXWHIO-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.18
Rot. Bonds7

About 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 167855912) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID167855912
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCCC(CCc1cccnc1)OC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C20H20FN3O2/c1-2-17(10-5-14-4-3-11-22-13-14)26-20(25)19-12-18(23-24-19)15-6-8-16(21)9-7-15/h3-4,6-9,11-13,17H,2,5,10H2,1H3,(H,23,24)
InChIKeyUQWMEAAZZXWHIO-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 86906625
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)butanamide
CID 25252601
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 55424539
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
5-methyl-1-pyridin-3-ylheptan-3-one
CID 105091617
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
3-(4-fluorophenyl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42758604

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (CID 167855912) is 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is CCC(CCc1cccnc1)OC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is UQWMEAAZZXWHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-2-17(10-5-14-4-3-11-22-13-14)26-20(25)19-12-18(23-24-19)15-6-8-16(21)9-7-15/h3-4,6-9,11-13,17H,2,5,10H2,1H3,(H,23,24).
What are the key properties of 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylpentan-3-yl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 167855912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).