[2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate

C14H13N3O2 — CID 2366780

IUPAC[2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate
SMILESCc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
InChIInChI=1S/C14H13N3O2/c1-11-10-13(17(16-11)9-5-8-15)19-14(18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
InChIKeyGUZMAFFEUZOWIP-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.32
Rot. Bonds4

About [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate

[2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate (PubChem CID 2366780) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate.

Molecular Properties

Compound Name[2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate
PubChem CID2366780
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name[2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate
SMILESCc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
InChIInChI=1S/C14H13N3O2/c1-11-10-13(17(16-11)9-5-8-15)19-14(18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
InChIKeyGUZMAFFEUZOWIP-UHFFFAOYSA-N
XLogP2.32
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Fenpyroximate
CID 9576412
Fenpyroximate, (Z)-
CID 6002001
Benzoic acid, 4-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methyleneaminooxymethyl-, 1,1-dimethylethyl ester
CID 107760
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-fluorobenzoate
CID 7202265
3-Methyl-1-phenyl-1H-pyrazol-5-yl benzoate
CID 569570
1-benzyl-3-methyl-1H-pyrazol-5-yl 2,6-difluorobenzoate
CID 44537803
1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl 2,6-difluoro-3-methylbenzoate
CID 44537804
1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl 2,6-difluorobenzoate
CID 44537805
1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl benzoate
CID 44537806
1-benzyl-3-methyl-1H-pyrazol-5-yl 2,6-difluoro-3-methylbenzoate
CID 45485606
2-phenylmethoxy-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
CID 117721921
(5-Methyl-2-phenylpyrazol-3-yl) 3-fluorobenzoate
CID 2799377

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate?
The IUPAC name of [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate (CID 2366780) is [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate.
What is the SMILES notation for [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate?
The canonical SMILES for [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate is Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1.
What is the InChIKey of [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate?
The InChIKey is GUZMAFFEUZOWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-11-10-13(17(16-11)9-5-8-15)19-14(18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3.
What are the key properties of [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate?
[2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate has a molecular weight of 255.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate is sourced from PubChem (CID 2366780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).