N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide

C25H27ClN6O2 — CID 1062134

IUPACN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C25H27ClN6O2/c1-5-31(24(34)28-19-8-6-7-17(13-19)15-27)16-23(33)29-22-14-21(25(2,3)4)30-32(22)20-11-9-18(26)10-12-20/h6-14H,5,16H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyBLSFBZFCMUBIKB-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.19
Rot. Bonds6

About N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide

N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide (PubChem CID 1062134) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide
PubChem CID1062134
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC NameN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C25H27ClN6O2/c1-5-31(24(34)28-19-8-6-7-17(13-19)15-27)16-23(33)29-22-14-21(25(2,3)4)30-32(22)20-11-9-18(26)10-12-20/h6-14H,5,16H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyBLSFBZFCMUBIKB-UHFFFAOYSA-N
XLogP5.19
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[ethyl-[(3-fluorophenyl)carbamoyl]amino]acetamide
CID 42731930
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052579
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide
CID 1062165
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4009393
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 42734079
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 3263821
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052623
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3,4-difluorophenyl)carbamoyl-ethylamino]acetamide
CID 1052585
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052707
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4531392
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4667254
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052641

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide (CID 1062134) is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide?
The InChIKey is BLSFBZFCMUBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-5-31(24(34)28-19-8-6-7-17(13-19)15-27)16-23(33)29-22-14-21(25(2,3)4)30-32(22)20-11-9-18(26)10-12-20/h6-14H,5,16H2,1-4H3,(H,28,34)(H,29,33).
What are the key properties of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide?
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide has a molecular weight of 478.98 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide is sourced from PubChem (CID 1062134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).