N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide

C28H37N5O2S — CID 1056718

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
SMILESCSc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)CC(C)C)cc1
InChIInChI=1S/C28H37N5O2S/c1-19(2)17-32(27(35)29-21-11-13-23(36-7)14-12-21)18-26(34)30-25-16-24(28(4,5)6)31-33(25)22-10-8-9-20(3)15-22/h8-16,19H,17-18H2,1-7H3,(H,29,35)(H,30,34)
InChIKeyONWWFVNEGVKQQI-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.33
Rot. Bonds8

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide (PubChem CID 1056718) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
PubChem CID1056718
Molecular FormulaC28H37N5O2S
Molecular Weight507.70 g/mol
Exact Mass507.27
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
SMILESCSc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)CC(C)C)cc1
InChIInChI=1S/C28H37N5O2S/c1-19(2)17-32(27(35)29-21-11-13-23(36-7)14-12-21)18-26(34)30-25-16-24(28(4,5)6)31-33(25)22-10-8-9-20(3)15-22/h8-16,19H,17-18H2,1-7H3,(H,29,35)(H,30,34)
InChIKeyONWWFVNEGVKQQI-UHFFFAOYSA-N
XLogP6.33
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4005763
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
CID 3894024
2-[benzylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 1056710
2-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1052755
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3583996
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3621664
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4666820
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42735655
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1052754
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4567186

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide (CID 1056718) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide is CSc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)CC(C)C)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide?
The InChIKey is ONWWFVNEGVKQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-19(2)17-32(27(35)29-21-11-13-23(36-7)14-12-21)18-26(34)30-25-16-24(28(4,5)6)31-33(25)22-10-8-9-20(3)15-22/h8-16,19H,17-18H2,1-7H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide has a molecular weight of 507.70 g/mol, XLogP of 6.33, 8 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-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 1056718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).