[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate

C21H29N3O3 — CID 2404954

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)13-19(26)27-14-18(25)22-17-12-16(21(4,5)6)23-24(17)15-10-8-7-9-11-15/h7-12H,13-14H2,1-6H3,(H,22,25)
InChIKeySVPMDAMJRLQRME-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.09
Rot. Bonds5

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 2404954) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID2404954
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)13-19(26)27-14-18(25)22-17-12-16(21(4,5)6)23-24(17)15-10-8-7-9-11-15/h7-12H,13-14H2,1-6H3,(H,22,25)
InChIKeySVPMDAMJRLQRME-UHFFFAOYSA-N
XLogP4.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate (CID 2404954) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is SVPMDAMJRLQRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2,3)13-19(26)27-14-18(25)22-17-12-16(21(4,5)6)23-24(17)15-10-8-7-9-11-15/h7-12H,13-14H2,1-6H3,(H,22,25).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 371.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 2404954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).