4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole

C18H25N3O3 — CID 128978591

IUPAC4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole
SMILESCOC[C@@H]1C[C@@H](OC)CN1Cc1cn[nH]c1-c1ccc(OC)cc1
InChIInChI=1S/C18H25N3O3/c1-22-12-15-8-17(24-3)11-21(15)10-14-9-19-20-18(14)13-4-6-16(23-2)7-5-13/h4-7,9,15,17H,8,10-12H2,1-3H3,(H,19,20)/t15-,17+/m0/s1
InChIKeyNCETYGQDMIELND-DOTOQJQBSA-N
MW331.42 g/mol
LogP2.32
Rot. Bonds7

About 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole

4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole (PubChem CID 128978591) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole.

Molecular Properties

Compound Name4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole
PubChem CID128978591
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole
SMILESCOC[C@@H]1C[C@@H](OC)CN1Cc1cn[nH]c1-c1ccc(OC)cc1
InChIInChI=1S/C18H25N3O3/c1-22-12-15-8-17(24-3)11-21(15)10-14-9-19-20-18(14)13-4-6-16(23-2)7-5-13/h4-7,9,15,17H,8,10-12H2,1-3H3,(H,19,20)/t15-,17+/m0/s1
InChIKeyNCETYGQDMIELND-DOTOQJQBSA-N
XLogP2.32
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole?
The IUPAC name of 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole (CID 128978591) is 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole.
What is the SMILES notation for 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole?
The canonical SMILES for 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole is COC[C@@H]1C[C@@H](OC)CN1Cc1cn[nH]c1-c1ccc(OC)cc1.
What is the InChIKey of 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole?
The InChIKey is NCETYGQDMIELND-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-22-12-15-8-17(24-3)11-21(15)10-14-9-19-20-18(14)13-4-6-16(23-2)7-5-13/h4-7,9,15,17H,8,10-12H2,1-3H3,(H,19,20)/t15-,17+/m0/s1.
What are the key properties of 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole?
4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole has a molecular weight of 331.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole is sourced from PubChem (CID 128978591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).