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

C18H23FN4O3 — CID 56752617

IUPACN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(COc2cccc(F)c2)[nH]n1
InChIInChI=1S/C18H23FN4O3/c1-3-25-17-10-23(2)9-16(17)20-18(24)15-8-13(21-22-15)11-26-14-6-4-5-12(19)7-14/h4-8,16-17H,3,9-11H2,1-2H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1
InChIKeyRXMAKVRHYPELDO-IRXDYDNUSA-N
MW362.41 g/mol
LogP1.58
Rot. Bonds7

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

N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 56752617) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
PubChem CID56752617
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(COc2cccc(F)c2)[nH]n1
InChIInChI=1S/C18H23FN4O3/c1-3-25-17-10-23(2)9-16(17)20-18(24)15-8-13(21-22-15)11-26-14-6-4-5-12(19)7-14/h4-8,16-17H,3,9-11H2,1-2H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1
InChIKeyRXMAKVRHYPELDO-IRXDYDNUSA-N
XLogP1.58
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
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]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide (CID 56752617) is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide is CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(COc2cccc(F)c2)[nH]n1.
What is the InChIKey of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is RXMAKVRHYPELDO-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-3-25-17-10-23(2)9-16(17)20-18(24)15-8-13(21-22-15)11-26-14-6-4-5-12(19)7-14/h4-8,16-17H,3,9-11H2,1-2H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1.
What are the key properties of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide?
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 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]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56752617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).