N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide

C16H28N4O2 — CID 70719187

IUPACN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(CC(C)C)nn1C
InChIInChI=1S/C16H28N4O2/c1-6-22-15-10-19(4)9-13(15)17-16(21)14-8-12(7-11(2)3)18-20(14)5/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,17,21)/t13-,15-/m0/s1
InChIKeyNCPQWQLEKZXGFT-ZFWWWQNUSA-N
MW308.43 g/mol
LogP1.07
Rot. Bonds6

About N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide

N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide (PubChem CID 70719187) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
PubChem CID70719187
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(CC(C)C)nn1C
InChIInChI=1S/C16H28N4O2/c1-6-22-15-10-19(4)9-13(15)17-16(21)14-8-12(7-11(2)3)18-20(14)5/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,17,21)/t13-,15-/m0/s1
InChIKeyNCPQWQLEKZXGFT-ZFWWWQNUSA-N
XLogP1.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide (CID 70719187) is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide is CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(CC(C)C)nn1C.
What is the InChIKey of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The InChIKey is NCPQWQLEKZXGFT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-6-22-15-10-19(4)9-13(15)17-16(21)14-8-12(7-11(2)3)18-20(14)5/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,17,21)/t13-,15-/m0/s1.
What are the key properties of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide has a molecular weight of 308.43 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 70719187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).