N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide

C25H30ClN5O2 — CID 1052707

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H30ClN5O2/c1-5-14-30(24(33)27-19-11-9-10-18(26)15-19)17-23(32)28-22-16-21(25(2,3)4)29-31(22)20-12-7-6-8-13-20/h6-13,15-16H,5,14,17H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyYYQSHMGZHLQWRC-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.71
Rot. Bonds7

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide (PubChem CID 1052707) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
PubChem CID1052707
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H30ClN5O2/c1-5-14-30(24(33)27-19-11-9-10-18(26)15-19)17-23(32)28-22-16-21(25(2,3)4)29-31(22)20-12-7-6-8-13-20/h6-13,15-16H,5,14,17H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyYYQSHMGZHLQWRC-UHFFFAOYSA-N
XLogP5.71
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052579
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
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-(2-methoxyethyl)amino]acetamide
CID 4667254
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4009393
2-[(3-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 3545202
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]acetamide
CID 3458566
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]acetamide
CID 1052587
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide
CID 4563082
2-[benzylcarbamoyl(propyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 1052711

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide (CID 1052707) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide?
The InChIKey is YYQSHMGZHLQWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-5-14-30(24(33)27-19-11-9-10-18(26)15-19)17-23(32)28-22-16-21(25(2,3)4)29-31(22)20-12-7-6-8-13-20/h6-13,15-16H,5,14,17H2,1-4H3,(H,27,33)(H,28,32).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide has a molecular weight of 468.00 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide is sourced from PubChem (CID 1052707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).