2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C25H27FN4O3S — CID 134013816

IUPAC2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSCC(=O)N(Cc2ccccc2F)C2CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H27FN4O3S/c1-17-24(25(33)30(28(17)2)20-9-4-3-5-10-20)27-22(31)15-34-16-23(32)29(19-12-13-19)14-18-8-6-7-11-21(18)26/h3-11,19H,12-16H2,1-2H3,(H,27,31)
InChIKeyKZHBOPIEZSJUGS-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.49
Rot. Bonds9

About 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 134013816) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID134013816
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSCC(=O)N(Cc2ccccc2F)C2CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H27FN4O3S/c1-17-24(25(33)30(28(17)2)20-9-4-3-5-10-20)27-22(31)15-34-16-23(32)29(19-12-13-19)14-18-8-6-7-11-21(18)26/h3-11,19H,12-16H2,1-2H3,(H,27,31)
InChIKeyKZHBOPIEZSJUGS-UHFFFAOYSA-N
XLogP3.49
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580463
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 24575311
2-[(4-chlorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1138769
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-phenylsulfanylacetamide
CID 78810506
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
[(2R)-1-amino-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7953647
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 19726752
(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 36653674
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyrrolidin-2-ylacetamide
CID 119669137
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 134013816) is 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSCC(=O)N(Cc2ccccc2F)C2CC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is KZHBOPIEZSJUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-17-24(25(33)30(28(17)2)20-9-4-3-5-10-20)27-22(31)15-34-16-23(32)29(19-12-13-19)14-18-8-6-7-11-21(18)26/h3-11,19H,12-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 482.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 134013816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).