N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide

C22H31N3OS — CID 46598351

IUPACN-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C22H31N3OS/c1-15(2)14-25-17(4)21(16(3)24-25)13-22(26)23-18-9-11-20(12-10-18)27-19-7-5-6-8-19/h9-12,15,19H,5-8,13-14H2,1-4H3,(H,23,26)
InChIKeyUPIQQGQUOQOYKP-UHFFFAOYSA-N
MW385.58 g/mol
LogP5.37
Rot. Bonds7

About N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide

N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide (PubChem CID 46598351) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
PubChem CID46598351
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC NameN-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C22H31N3OS/c1-15(2)14-25-17(4)21(16(3)24-25)13-22(26)23-18-9-11-20(12-10-18)27-19-7-5-6-8-19/h9-12,15,19H,5-8,13-14H2,1-4H3,(H,23,26)
InChIKeyUPIQQGQUOQOYKP-UHFFFAOYSA-N
XLogP5.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 32559945
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 37121216
N-(4-cyclopentylsulfanylphenyl)-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 56540542
5-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-methylbenzoic acid
CID 119255166
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 55415091
N-(3-acetylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9078844
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 55413518
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37294430
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]acetamide
CID 111464025
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1H-indazol-5-yl)acetamide
CID 134050845
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 120566565
2-[2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]phenyl]acetic acid
CID 119218316

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide (CID 46598351) is N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(SC2CCCC2)cc1.
What is the InChIKey of N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The InChIKey is UPIQQGQUOQOYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-15(2)14-25-17(4)21(16(3)24-25)13-22(26)23-18-9-11-20(12-10-18)27-19-7-5-6-8-19/h9-12,15,19H,5-8,13-14H2,1-4H3,(H,23,26).
What are the key properties of N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide has a molecular weight of 385.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 46598351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).