(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate

C25H26N4O4 — CID 27928898

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C25H26N4O4/c1-3-4-14-32-21-12-10-19(11-13-21)25(31)27-16-24(30)33-17-23-22(15-26)18(2)28-29(23)20-8-6-5-7-9-20/h5-13H,3-4,14,16-17H2,1-2H3,(H,27,31)
InChIKeyHPCVUOGYPUOKLR-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.70
Rot. Bonds10

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 27928898) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID27928898
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C25H26N4O4/c1-3-4-14-32-21-12-10-19(11-13-21)25(31)27-16-24(30)33-17-23-22(15-26)18(2)28-29(23)20-8-6-5-7-9-20/h5-13H,3-4,14,16-17H2,1-2H3,(H,27,31)
InChIKeyHPCVUOGYPUOKLR-UHFFFAOYSA-N
XLogP3.70
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 27916447
tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
CID 159646520
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate
CID 7905876
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55568498
4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
2-phenoxyethyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833308
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-butoxybenzoyl)amino]acetate
CID 7885551
(4-oxo-4-phenylbutyl) 2-[(4-ethoxybenzoyl)amino]acetate
CID 42965639
[2-(2-fluorophenyl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885788

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate (CID 27928898) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is HPCVUOGYPUOKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-4-14-32-21-12-10-19(11-13-21)25(31)27-16-24(30)33-17-23-22(15-26)18(2)28-29(23)20-8-6-5-7-9-20/h5-13H,3-4,14,16-17H2,1-2H3,(H,27,31).
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 446.51 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 27928898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).