3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile

C18H15FN4O3 — CID 155715317

IUPAC3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile
SMILESCOc1ccc(C(O)(O)c2cnn(CF)c2)nc1-c1cccc(C#N)c1
InChIInChI=1S/C18H15FN4O3/c1-26-15-5-6-16(18(24,25)14-9-21-23(10-14)11-19)22-17(15)13-4-2-3-12(7-13)8-20/h2-7,9-10,24-25H,11H2,1H3
InChIKeySUCCCPQESRLLAY-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.94
Rot. Bonds5

About 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile

3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile (PubChem CID 155715317) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile
PubChem CID155715317
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile
SMILESCOc1ccc(C(O)(O)c2cnn(CF)c2)nc1-c1cccc(C#N)c1
InChIInChI=1S/C18H15FN4O3/c1-26-15-5-6-16(18(24,25)14-9-21-23(10-14)11-19)22-17(15)13-4-2-3-12(7-13)8-20/h2-7,9-10,24-25H,11H2,1H3
InChIKeySUCCCPQESRLLAY-UHFFFAOYSA-N
XLogP1.94
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134627212
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile
CID 172914962
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
[6-(3-chlorophenyl)-5-(fluoromethoxy)-2-pyridinyl]-(1H-pyrazol-4-yl)methanediol
CID 155715328
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 5253453
3-[1-cyclopropyl-4-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile
CID 151105982
3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 63991922
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
3-(3-methoxyphenyl)benzonitrile
CID 4189594
1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 58074668
3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile (CID 155715317) is 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile is COc1ccc(C(O)(O)c2cnn(CF)c2)nc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile?
The InChIKey is SUCCCPQESRLLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-26-15-5-6-16(18(24,25)14-9-21-23(10-14)11-19)22-17(15)13-4-2-3-12(7-13)8-20/h2-7,9-10,24-25H,11H2,1H3.
What are the key properties of 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile?
3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile has a molecular weight of 354.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(fluoromethyl)pyrazol-4-yl]-dihydroxymethyl]-3-methoxy-2-pyridinyl]benzonitrile is sourced from PubChem (CID 155715317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).