(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate

C22H21N3O5 — CID 55397114

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O5/c1-14-17(12-23)18(25(24-14)16-8-6-5-7-9-16)13-30-22(26)15-10-19(27-2)21(29-4)20(11-15)28-3/h5-11H,13H2,1-4H3
InChIKeyDZYXJFBRCZJGNU-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.44
Rot. Bonds7

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 55397114) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
PubChem CID55397114
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O5/c1-14-17(12-23)18(25(24-14)16-8-6-5-7-9-16)13-30-22(26)15-10-19(27-2)21(29-4)20(11-15)28-3/h5-11H,13H2,1-4H3
InChIKeyDZYXJFBRCZJGNU-UHFFFAOYSA-N
XLogP3.44
TPSA95.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate
CID 42490131
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46606321
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55399950
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 30908293
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 27916447
5-[(4-cyano-2,6-difluorophenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 155672079
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate
CID 27928898
ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate
CID 15991392
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 25309152
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 18204631
5-chloro-3-methyl-1-phenyl-N'-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbohydrazide
CID 4808544
5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 139489516

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate (CID 55397114) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is DZYXJFBRCZJGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-17(12-23)18(25(24-14)16-8-6-5-7-9-16)13-30-22(26)15-10-19(27-2)21(29-4)20(11-15)28-3/h5-11H,13H2,1-4H3.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 407.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 55397114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).