4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile

C19H24N4O2 — CID 154807275

IUPAC4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
SMILESCOC[C@@H]1C[C@@H](OC)CN1Cc1cn(C)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C19H24N4O2/c1-22-10-16(11-23-12-18(25-3)8-17(23)13-24-2)19(21-22)15-6-4-14(9-20)5-7-15/h4-7,10,17-18H,8,11-13H2,1-3H3/t17-,18+/m0/s1
InChIKeySCAYFZZCXKNIEK-ZWKOTPCHSA-N
MW340.43 g/mol
LogP2.19
Rot. Bonds6

About 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile

4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile (PubChem CID 154807275) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
PubChem CID154807275
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
SMILESCOC[C@@H]1C[C@@H](OC)CN1Cc1cn(C)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C19H24N4O2/c1-22-10-16(11-23-12-18(25-3)8-17(23)13-24-2)19(21-22)15-6-4-14(9-20)5-7-15/h4-7,10,17-18H,8,11-13H2,1-3H3/t17-,18+/m0/s1
InChIKeySCAYFZZCXKNIEK-ZWKOTPCHSA-N
XLogP2.19
TPSA63.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile (CID 154807275) is 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile is COC[C@@H]1C[C@@H](OC)CN1Cc1cn(C)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile?
The InChIKey is SCAYFZZCXKNIEK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-22-10-16(11-23-12-18(25-3)8-17(23)13-24-2)19(21-22)15-6-4-14(9-20)5-7-15/h4-7,10,17-18H,8,11-13H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile?
4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile has a molecular weight of 340.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 154807275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).