1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide

C20H27ClN4O2 — CID 55777899

IUPAC1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)nn1C(C)(C)C
InChIInChI=1S/C20H27ClN4O2/c1-13(2)17-11-16(23-25(17)20(3,4)5)19(27)24(6)12-18(26)22-15-9-7-8-14(21)10-15/h7-11,13H,12H2,1-6H3,(H,22,26)
InChIKeyBPFVMXXHIGAIHJ-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.13
Rot. Bonds5

About 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 55777899) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID55777899
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)nn1C(C)(C)C
InChIInChI=1S/C20H27ClN4O2/c1-13(2)17-11-16(23-25(17)20(3,4)5)19(27)24(6)12-18(26)22-15-9-7-8-14(21)10-15/h7-11,13H,12H2,1-6H3,(H,22,26)
InChIKeyBPFVMXXHIGAIHJ-UHFFFAOYSA-N
XLogP4.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide;hydrochloride
CID 119294392
N-(2-anilino-2-oxoethyl)-1-(3-chlorophenyl)-N-methylpyrazole-3-carboxamide
CID 51122600
2-[(1-tert-butyltetrazol-5-yl)methyl-methylamino]-N-(3-chlorophenyl)acetamide
CID 86794347
3-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 119294381
1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
CID 33287131
3-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide;hydrochloride
CID 119294380
N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 33287591
1-benzyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpyrrole-2-carboxamide
CID 55653979
N-(3-chlorophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962723
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 38623146
1-benzyl-N-[2-(3-chloroanilino)-2-oxoethyl]-5-ethyl-N-methylpyrazole-4-carboxamide
CID 78873289
1-(3-chlorophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-4-carboxamide
CID 43059088

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide (CID 55777899) is 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is BPFVMXXHIGAIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-13(2)17-11-16(23-25(17)20(3,4)5)19(27)24(6)12-18(26)22-15-9-7-8-14(21)10-15/h7-11,13H,12H2,1-6H3,(H,22,26).
What are the key properties of 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 390.92 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 55777899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).