(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate

C19H15N3O2 — CID 8641051

IUPAC(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCc2ccccc2C#N)cc1
InChIInChI=1S/C19H15N3O2/c1-14-10-11-21-22(14)18-8-6-15(7-9-18)19(23)24-13-17-5-3-2-4-16(17)12-20/h2-11H,13H2,1H3
InChIKeyKKOKPBUXDHLKER-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.41
Rot. Bonds4

About (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate

(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8641051) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8641051
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCc2ccccc2C#N)cc1
InChIInChI=1S/C19H15N3O2/c1-14-10-11-21-22(14)18-8-6-15(7-9-18)19(23)24-13-17-5-3-2-4-16(17)12-20/h2-11H,13H2,1H3
InChIKeyKKOKPBUXDHLKER-UHFFFAOYSA-N
XLogP3.41
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7531551
[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35308448
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 32913848
methyl 2-methyl-5-[[4-(5-methylpyrazol-1-yl)benzoyl]oxymethyl]furan-3-carboxylate
CID 8553043
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 9382317
(3-fluoro-4-methoxyphenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 8553467
4-(5-methylpyrazol-1-yl)benzoic acid
CID 4962781
(2-cyanophenyl)methyl carbamate
CID 66644204
(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2629944
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552445
N-methyl-N-[(2-methylphenyl)methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 9379054

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate (CID 8641051) is (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OCc2ccccc2C#N)cc1.
What is the InChIKey of (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is KKOKPBUXDHLKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-14-10-11-21-22(14)18-8-6-15(7-9-18)19(23)24-13-17-5-3-2-4-16(17)12-20/h2-11H,13H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate?
(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 317.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8641051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).