N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide

C16H25N5O3S — CID 156604327

IUPACN-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCCNC(=O)C1CC(NC(=O)c2cn(C)nc2C)CN1C(=O)CSC
InChIInChI=1S/C16H25N5O3S/c1-5-17-16(24)13-6-11(7-21(13)14(22)9-25-4)18-15(23)12-8-20(3)19-10(12)2/h8,11,13H,5-7,9H2,1-4H3,(H,17,24)(H,18,23)
InChIKeyXCCMZYRITAYEJB-UHFFFAOYSA-N
MW367.48 g/mol
LogP-0.07
Rot. Bonds6

About N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide

N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 156604327) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID156604327
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC NameN-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCCNC(=O)C1CC(NC(=O)c2cn(C)nc2C)CN1C(=O)CSC
InChIInChI=1S/C16H25N5O3S/c1-5-17-16(24)13-6-11(7-21(13)14(22)9-25-4)18-15(23)12-8-20(3)19-10(12)2/h8,11,13H,5-7,9H2,1-4H3,(H,17,24)(H,18,23)
InChIKeyXCCMZYRITAYEJB-UHFFFAOYSA-N
XLogP-0.07
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide (CID 156604327) is N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide is CCNC(=O)C1CC(NC(=O)c2cn(C)nc2C)CN1C(=O)CSC.
What is the InChIKey of N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is XCCMZYRITAYEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-5-17-16(24)13-6-11(7-21(13)14(22)9-25-4)18-15(23)12-8-20(3)19-10(12)2/h8,11,13H,5-7,9H2,1-4H3,(H,17,24)(H,18,23).
What are the key properties of N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 367.48 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(ethylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 156604327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).