N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide

C25H25FN6O2S — CID 26349215

IUPACN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1
InChIInChI=1S/C25H25FN6O2S/c1-17-23(18(2)32(30-17)21-10-8-19(26)9-11-21)13-27-24(33)15-31-14-20(12-28-31)29-25(34)16-35-22-6-4-3-5-7-22/h3-12,14H,13,15-16H2,1-2H3,(H,27,33)(H,29,34)
InChIKeyRGLCNPVRXRVNFO-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.87
Rot. Bonds9

About N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide

N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide (PubChem CID 26349215) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
PubChem CID26349215
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1
InChIInChI=1S/C25H25FN6O2S/c1-17-23(18(2)32(30-17)21-10-8-19(26)9-11-21)13-27-24(33)15-31-14-20(12-28-31)29-25(34)16-35-22-6-4-3-5-7-22/h3-12,14H,13,15-16H2,1-2H3,(H,27,33)(H,29,34)
InChIKeyRGLCNPVRXRVNFO-UHFFFAOYSA-N
XLogP3.87
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide (CID 26349215) is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide is Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide?
The InChIKey is RGLCNPVRXRVNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-17-23(18(2)32(30-17)21-10-8-19(26)9-11-21)13-27-24(33)15-31-14-20(12-28-31)29-25(34)16-35-22-6-4-3-5-7-22/h3-12,14H,13,15-16H2,1-2H3,(H,27,33)(H,29,34).
What are the key properties of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide?
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 26349215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).