3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide

C16H22N4OS — CID 71865728

IUPAC3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCc1ccsc1CNC(=O)N1CCC(Cc2cnn(C)c2)C1
InChIInChI=1S/C16H22N4OS/c1-12-4-6-22-15(12)9-17-16(21)20-5-3-13(11-20)7-14-8-18-19(2)10-14/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,17,21)
InChIKeyXPPDZJDQHSGXPD-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.56
Rot. Bonds4

About 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide

3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 71865728) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID71865728
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCc1ccsc1CNC(=O)N1CCC(Cc2cnn(C)c2)C1
InChIInChI=1S/C16H22N4OS/c1-12-4-6-22-15(12)9-17-16(21)20-5-3-13(11-20)7-14-8-18-19(2)10-14/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,17,21)
InChIKeyXPPDZJDQHSGXPD-UHFFFAOYSA-N
XLogP2.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide (CID 71865728) is 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide is Cc1ccsc1CNC(=O)N1CCC(Cc2cnn(C)c2)C1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is XPPDZJDQHSGXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-4-6-22-15(12)9-17-16(21)20-5-3-13(11-20)7-14-8-18-19(2)10-14/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,17,21).
What are the key properties of 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide?
3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71865728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).