1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide

C17H24N4OS — CID 95228419

IUPAC1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC[C@H]2CCN(Cc3sccc3C)C2)cn1
InChIInChI=1S/C17H24N4OS/c1-3-21-11-15(9-19-21)17(22)18-8-14-4-6-20(10-14)12-16-13(2)5-7-23-16/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3,(H,18,22)/t14-/m1/s1
InChIKeyOVBUGLWCNSRLSV-CQSZACIVSA-N
MW332.47 g/mol
LogP2.52
Rot. Bonds6

About 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide

1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide (PubChem CID 95228419) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide
PubChem CID95228419
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC[C@H]2CCN(Cc3sccc3C)C2)cn1
InChIInChI=1S/C17H24N4OS/c1-3-21-11-15(9-19-21)17(22)18-8-14-4-6-20(10-14)12-16-13(2)5-7-23-16/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3,(H,18,22)/t14-/m1/s1
InChIKeyOVBUGLWCNSRLSV-CQSZACIVSA-N
XLogP2.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide (CID 95228419) is 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide is CCn1cc(C(=O)NC[C@H]2CCN(Cc3sccc3C)C2)cn1.
What is the InChIKey of 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is OVBUGLWCNSRLSV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-3-21-11-15(9-19-21)17(22)18-8-14-4-6-20(10-14)12-16-13(2)5-7-23-16/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3,(H,18,22)/t14-/m1/s1.
What are the key properties of 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide?
1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 95228419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).