N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide

C22H31ClN4O2 — CID 1056408

IUPACN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H31ClN4O2/c1-14(2)21(29)26(15(3)4)13-20(28)24-19-12-18(22(5,6)7)25-27(19)17-10-8-16(23)9-11-17/h8-12,14-15H,13H2,1-7H3,(H,24,28)
InChIKeyFPGGCQANMSCUKH-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.65
Rot. Bonds6

About N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide

N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 1056408) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
PubChem CID1056408
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC NameN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H31ClN4O2/c1-14(2)21(29)26(15(3)4)13-20(28)24-19-12-18(22(5,6)7)25-27(19)17-10-8-16(23)9-11-17/h8-12,14-15H,13H2,1-7H3,(H,24,28)
InChIKeyFPGGCQANMSCUKH-UHFFFAOYSA-N
XLogP4.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42734922
4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3525101
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide
CID 1052193
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[dimethylcarbamoyl(propan-2-yl)amino]acetamide
CID 42735336
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42733461
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42740757
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 3309201
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3634793
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4009393
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
CID 42733287
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 3263821
5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
CID 5227802

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide (CID 1056408) is N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide is CC(C)C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide?
The InChIKey is FPGGCQANMSCUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-14(2)21(29)26(15(3)4)13-20(28)24-19-12-18(22(5,6)7)25-27(19)17-10-8-16(23)9-11-17/h8-12,14-15H,13H2,1-7H3,(H,24,28).
What are the key properties of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide?
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 418.97 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 1056408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).