N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide

C28H37N5O2 — CID 3894024

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H37N5O2/c1-20(2)15-16-32(27(35)29-22-12-8-7-9-13-22)19-26(34)30-25-18-24(28(4,5)6)31-33(25)23-14-10-11-21(3)17-23/h7-14,17-18,20H,15-16,19H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyHJLIPWALZZWUIK-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.00
Rot. Bonds8

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide (PubChem CID 3894024) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
PubChem CID3894024
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H37N5O2/c1-20(2)15-16-32(27(35)29-22-12-8-7-9-13-22)19-26(34)30-25-18-24(28(4,5)6)31-33(25)23-14-10-11-21(3)17-23/h7-14,17-18,20H,15-16,19H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyHJLIPWALZZWUIK-UHFFFAOYSA-N
XLogP6.00
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 3951866
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4005763
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
CID 1056718
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 3263821
2-[benzylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 1056710
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4531392
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 3943459
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4307160

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide (CID 3894024) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)C(=O)Nc2ccccc2)c1.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide?
The InChIKey is HJLIPWALZZWUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-20(2)15-16-32(27(35)29-22-12-8-7-9-13-22)19-26(34)30-25-18-24(28(4,5)6)31-33(25)23-14-10-11-21(3)17-23/h7-14,17-18,20H,15-16,19H2,1-6H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide has a molecular weight of 475.64 g/mol, XLogP of 6.00, 8 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-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide is sourced from PubChem (CID 3894024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).