2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C31H35N5O2S — CID 5114757

IUPAC2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C31H35N5O2S/c1-5-6-20-35(31(38)32-25-14-18-27(39-4)19-15-25)21-28(37)33-30-29(24-10-8-7-9-11-24)23(3)34-36(30)26-16-12-22(2)13-17-26/h7-19H,5-6,20-21H2,1-4H3,(H,32,38)(H,33,37)
InChIKeyOQAXXMLZUPOIGP-UHFFFAOYSA-N
MW541.72 g/mol
LogP7.15
Rot. Bonds10

About 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 5114757) has the molecular formula C31H35N5O2S and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
PubChem CID5114757
Molecular FormulaC31H35N5O2S
Molecular Weight541.72 g/mol
Exact Mass541.25
IUPAC Name2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C31H35N5O2S/c1-5-6-20-35(31(38)32-25-14-18-27(39-4)19-15-25)21-28(37)33-30-29(24-10-8-7-9-11-24)23(3)34-36(30)26-16-12-22(2)13-17-26/h7-19H,5-6,20-21H2,1-4H3,(H,32,38)(H,33,37)
InChIKeyOQAXXMLZUPOIGP-UHFFFAOYSA-N
XLogP7.15
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4648243
2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4012640
2-[butyl-[(2,4-dichlorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3948461
2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3898476
4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3624607
N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4669797
N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]-2-[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056550
2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3925296
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propylpropanamide
CID 4001661
ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
CID 3482150
2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3977163
2-[(3-ethylphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 4241295

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 5114757) is 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is OQAXXMLZUPOIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2S/c1-5-6-20-35(31(38)32-25-14-18-27(39-4)19-15-25)21-28(37)33-30-29(24-10-8-7-9-11-24)23(3)34-36(30)26-16-12-22(2)13-17-26/h7-19H,5-6,20-21H2,1-4H3,(H,32,38)(H,33,37).
What are the key properties of 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 541.72 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 5114757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).