N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide

C16H21N3O3 — CID 4895587

IUPACN-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
SMILESCC(C)(C)NC(=O)C1CC(C(=O)COc2ccccc2)=NN1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)17-15(21)13-9-12(18-19-13)14(20)10-22-11-7-5-4-6-8-11/h4-8,13,19H,9-10H2,1-3H3,(H,17,21)
InChIKeySCRDOFNOWRKQEX-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.27
Rot. Bonds5

About N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide

N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide (PubChem CID 4895587) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
PubChem CID4895587
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
SMILESCC(C)(C)NC(=O)C1CC(C(=O)COc2ccccc2)=NN1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)17-15(21)13-9-12(18-19-13)14(20)10-22-11-7-5-4-6-8-11/h4-8,13,19H,9-10H2,1-3H3,(H,17,21)
InChIKeySCRDOFNOWRKQEX-UHFFFAOYSA-N
XLogP1.27
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 22862000
chloromethane;2-phenoxyacetic acid
CID 157255542
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
2-phenoxyacetic acid;piperazine
CID 54610102
N-tert-butyl-2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 43860040
2,2,3-trimethyl-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 65261292
[2-(tert-butylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 2599347
2-oxo-3-phenoxypropanoic acid
CID 18994126
N-(1-amino-2,3-dimethylbutan-2-yl)-2-phenoxyacetamide;hydrochloride
CID 119605895
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
methyl 2-[2-(2-phenoxyacetyl)phenyl]acetate
CID 170143347
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide (CID 4895587) is N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide is CC(C)(C)NC(=O)C1CC(C(=O)COc2ccccc2)=NN1.
What is the InChIKey of N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The InChIKey is SCRDOFNOWRKQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)17-15(21)13-9-12(18-19-13)14(20)10-22-11-7-5-4-6-8-11/h4-8,13,19H,9-10H2,1-3H3,(H,17,21).
What are the key properties of N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4895587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).