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

C25H28Cl2N4O2 — CID 42732379

IUPACN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H28Cl2N4O2/c1-5-13-30(24(33)17-9-8-10-18(26)14-17)16-23(32)28-22-15-21(25(2,3)4)29-31(22)20-12-7-6-11-19(20)27/h6-12,14-15H,5,13,16H2,1-4H3,(H,28,32)
InChIKeyWQYUCLBBBWNDQP-UHFFFAOYSA-N
MW487.43 g/mol
LogP5.97
Rot. Bonds7

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

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide (PubChem CID 42732379) has the molecular formula C25H28Cl2N4O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide
PubChem CID42732379
Molecular FormulaC25H28Cl2N4O2
Molecular Weight487.43 g/mol
Exact Mass486.16
IUPAC NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H28Cl2N4O2/c1-5-13-30(24(33)17-9-8-10-18(26)14-17)16-23(32)28-22-15-21(25(2,3)4)29-31(22)20-12-7-6-11-19(20)27/h6-12,14-15H,5,13,16H2,1-4H3,(H,28,32)
InChIKeyWQYUCLBBBWNDQP-UHFFFAOYSA-N
XLogP5.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide
CID 3536089
3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42733402
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]-N-propylcyclohexanecarboxamide
CID 42732166
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 42732134
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-propylamino]acetamide
CID 1062280
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide
CID 4019731
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 42733407
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42658191

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide (CID 42732379) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide?
The InChIKey is WQYUCLBBBWNDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2/c1-5-13-30(24(33)17-9-8-10-18(26)14-17)16-23(32)28-22-15-21(25(2,3)4)29-31(22)20-12-7-6-11-19(20)27/h6-12,14-15H,5,13,16H2,1-4H3,(H,28,32).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide?
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide has a molecular weight of 487.43 g/mol, XLogP of 5.97, 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]-3-chloro-N-propylbenzamide is sourced from PubChem (CID 42732379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).