tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate

C24H25N3O3 — CID 159646520

IUPACtert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
SMILESCc1nn(-c2ccccc2)c(COc2ccc(CC(=O)OC(C)(C)C)cc2)c1C#N
InChIInChI=1S/C24H25N3O3/c1-17-21(15-25)22(27(26-17)19-8-6-5-7-9-19)16-29-20-12-10-18(11-13-20)14-23(28)30-24(2,3)4/h5-13H,14,16H2,1-4H3
InChIKeyXGYSJTJWLWDKFW-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate

tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate (PubChem CID 159646520) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
PubChem CID159646520
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Nametert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
SMILESCc1nn(-c2ccccc2)c(COc2ccc(CC(=O)OC(C)(C)C)cc2)c1C#N
InChIInChI=1S/C24H25N3O3/c1-17-21(15-25)22(27(26-17)19-8-6-5-7-9-19)16-29-20-12-10-18(11-13-20)14-23(28)30-24(2,3)4/h5-13H,14,16H2,1-4H3
InChIKeyXGYSJTJWLWDKFW-UHFFFAOYSA-N
XLogP4.52
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate
CID 175068465
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 27916447
N-[2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]ethyl]benzenesulfonamide
CID 139489528
5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 139489509
5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 139489516
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate
CID 27928898
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 25309152
5-[(4-cyano-2,6-difluorophenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 155672079
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 30909183
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 2104000
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55399950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate (CID 159646520) is tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate is Cc1nn(-c2ccccc2)c(COc2ccc(CC(=O)OC(C)(C)C)cc2)c1C#N.
What is the InChIKey of tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate?
The InChIKey is XGYSJTJWLWDKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-21(15-25)22(27(26-17)19-8-6-5-7-9-19)16-29-20-12-10-18(11-13-20)14-23(28)30-24(2,3)4/h5-13H,14,16H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate?
tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate has a molecular weight of 403.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 159646520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).