N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide

C25H37ClN4O2 — CID 3621663

IUPACN-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C25H37ClN4O2/c1-8-9-15-29(23(32)22(26)18-13-11-10-12-14-18)17-21(31)27-20-16-19(24(2,3)4)28-30(20)25(5,6)7/h10-14,16,22H,8-9,15,17H2,1-7H3,(H,27,31)
InChIKeyIJZMRPFTWQNUMJ-UHFFFAOYSA-N
MW461.05 g/mol
LogP5.48
Rot. Bonds8

About N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide

N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide (PubChem CID 3621663) has the molecular formula C25H37ClN4O2 and a molecular weight of 461.05 g/mol. Its IUPAC name is N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide
PubChem CID3621663
Molecular FormulaC25H37ClN4O2
Molecular Weight461.05 g/mol
Exact Mass460.26
IUPAC NameN-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C25H37ClN4O2/c1-8-9-15-29(23(32)22(26)18-13-11-10-12-14-18)17-21(31)27-20-16-19(24(2,3)4)28-30(20)25(5,6)7/h10-14,16,22H,8-9,15,17H2,1-7H3,(H,27,31)
InChIKeyIJZMRPFTWQNUMJ-UHFFFAOYSA-N
XLogP5.48
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 55.48
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
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloroacetamide
CID 42740466
N-butyl-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 42733222
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl(phenylcarbamoyl)amino]acetamide
CID 5176067
(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide
CID 1060774
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 42740512
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 42732187
2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 42733244
2-[butyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3401511
N-butyl-3-cyclopentyl-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]propanamide
CID 42733223
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide
CID 4555116
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloro-N-propylacetamide
CID 1060776

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide?
The IUPAC name of N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide (CID 3621663) is N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide.
What is the SMILES notation for N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide?
The canonical SMILES for N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)C(Cl)c1ccccc1.
What is the InChIKey of N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide?
The InChIKey is IJZMRPFTWQNUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4O2/c1-8-9-15-29(23(32)22(26)18-13-11-10-12-14-18)17-21(31)27-20-16-19(24(2,3)4)28-30(20)25(5,6)7/h10-14,16,22H,8-9,15,17H2,1-7H3,(H,27,31).
What are the key properties of N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide?
N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 461.05 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 3621663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).