N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide

C21H28Cl2N4O2 — CID 3536089

IUPACN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)C(C)Cl
InChIInChI=1S/C21H28Cl2N4O2/c1-6-11-26(20(29)14(2)22)13-19(28)24-18-12-17(21(3,4)5)25-27(18)16-10-8-7-9-15(16)23/h7-10,12,14H,6,11,13H2,1-5H3,(H,24,28)
InChIKeyUYNIQHOSMBOXOA-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.63
Rot. Bonds7

About N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide (PubChem CID 3536089) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide
PubChem CID3536089
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)C(C)Cl
InChIInChI=1S/C21H28Cl2N4O2/c1-6-11-26(20(29)14(2)22)13-19(28)24-18-12-17(21(3,4)5)25-27(18)16-10-8-7-9-15(16)23/h7-10,12,14H,6,11,13H2,1-5H3,(H,24,28)
InChIKeyUYNIQHOSMBOXOA-UHFFFAOYSA-N
XLogP4.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.63
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-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3969663
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide
CID 42732379
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylcyclohexanecarboxamide
CID 42732166
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
CID 42732139
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-propylamino]acetamide
CID 1062280
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 42740904
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopropanecarboxamide
CID 42735819
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 4253712
2-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 3594313
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopentanecarboxamide
CID 42735824
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 4573396

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide (CID 3536089) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)C(C)Cl.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide?
The InChIKey is UYNIQHOSMBOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O2/c1-6-11-26(20(29)14(2)22)13-19(28)24-18-12-17(21(3,4)5)25-27(18)16-10-8-7-9-15(16)23/h7-10,12,14H,6,11,13H2,1-5H3,(H,24,28).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide?
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide has a molecular weight of 439.39 g/mol, XLogP of 4.63, 7 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-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide is sourced from PubChem (CID 3536089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).