(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide

C21H29ClN4O2 — CID 1060774

IUPAC(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)[C@H](Cl)c1ccccc1
InChIInChI=1S/C21H29ClN4O2/c1-14(2)26(20(28)19(22)15-10-8-7-9-11-15)13-18(27)23-17-12-16(21(3,4)5)24-25(17)6/h7-12,14,19H,13H2,1-6H3,(H,23,27)/t19-/m1/s1
InChIKeyQDIRNMFZHBOJTR-LJQANCHMSA-N
MW404.94 g/mol
LogP3.87
Rot. Bonds6

About (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide

(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide (PubChem CID 1060774) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide
PubChem CID1060774
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)[C@H](Cl)c1ccccc1
InChIInChI=1S/C21H29ClN4O2/c1-14(2)26(20(28)19(22)15-10-8-7-9-11-15)13-18(27)23-17-12-16(21(3,4)5)24-25(17)6/h7-12,14,19H,13H2,1-6H3,(H,23,27)/t19-/m1/s1
InChIKeyQDIRNMFZHBOJTR-LJQANCHMSA-N
XLogP3.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide
CID 4556483
2-bromo-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42740459
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 42740425
N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide
CID 3621663
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[dimethylcarbamoyl(propan-2-yl)amino]acetamide
CID 42735336
(2R)-N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylpropanamide
CID 1060811
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloro-N-propylacetamide
CID 1060776
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
CID 42733521
2-[benzyl(2-hydroxyethyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 111461877
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloroacetamide
CID 42740466
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 3309201

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide?
The IUPAC name of (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide (CID 1060774) is (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide is CC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)[C@H](Cl)c1ccccc1.
What is the InChIKey of (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide?
The InChIKey is QDIRNMFZHBOJTR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-14(2)26(20(28)19(22)15-10-8-7-9-11-15)13-18(27)23-17-12-16(21(3,4)5)24-25(17)6/h7-12,14,19H,13H2,1-6H3,(H,23,27)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide?
(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide has a molecular weight of 404.94 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 1060774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).