(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide

C21H21Cl2N3O — CID 6548930

IUPAC(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide
SMILESCC(C)(C)c1cc(NC(=O)[C@H](Cl)c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21Cl2N3O/c1-21(2,3)17-13-18(26(25-17)16-11-9-15(22)10-12-16)24-20(27)19(23)14-7-5-4-6-8-14/h4-13,19H,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyFTRKOFORRAZSJN-LJQANCHMSA-N
MW402.33 g/mol
LogP5.74
Rot. Bonds4

About (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide

(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide (PubChem CID 6548930) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide
PubChem CID6548930
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide
SMILESCC(C)(C)c1cc(NC(=O)[C@H](Cl)c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21Cl2N3O/c1-21(2,3)17-13-18(26(25-17)16-11-9-15(22)10-12-16)24-20(27)19(23)14-7-5-4-6-8-14/h4-13,19H,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyFTRKOFORRAZSJN-LJQANCHMSA-N
XLogP5.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
CID 5227802
[2-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-2-oxo-1-phenylethyl] acetate
CID 24720270
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42734922
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 42732663
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-chloro-2,2-dimethylpropanamide
CID 42730449
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide
CID 3550622
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylpropanamide
CID 4636907
2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
CID 4297758

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide?
The IUPAC name of (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide (CID 6548930) is (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide?
The canonical SMILES for (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide is CC(C)(C)c1cc(NC(=O)[C@H](Cl)c2ccccc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide?
The InChIKey is FTRKOFORRAZSJN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-21(2,3)17-13-18(26(25-17)16-11-9-15(22)10-12-16)24-20(27)19(23)14-7-5-4-6-8-14/h4-13,19H,1-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide?
(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide has a molecular weight of 402.33 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide is sourced from PubChem (CID 6548930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).