3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one

C21H21FN4O3 — CID 154995499

IUPAC3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
SMILESCOc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2CO)c1
InChIInChI=1S/C21H21FN4O3/c1-29-20-7-14(6-17(22)8-20)11-25-19(13-27)12-26(21(25)28)18-4-2-15(3-5-18)16-9-23-24-10-16/h2-10,19,27H,11-13H2,1H3,(H,23,24)
InChIKeyKEHRNOGEWQSDPN-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.03
Rot. Bonds6

About 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one

3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one (PubChem CID 154995499) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
PubChem CID154995499
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
SMILESCOc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2CO)c1
InChIInChI=1S/C21H21FN4O3/c1-29-20-7-14(6-17(22)8-20)11-25-19(13-27)12-26(21(25)28)18-4-2-15(3-5-18)16-9-23-24-10-16/h2-10,19,27H,11-13H2,1H3,(H,23,24)
InChIKeyKEHRNOGEWQSDPN-UHFFFAOYSA-N
XLogP3.03
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?
The IUPAC name of 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one (CID 154995499) is 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?
The canonical SMILES for 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one is COc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2CO)c1.
What is the InChIKey of 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?
The InChIKey is KEHRNOGEWQSDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-29-20-7-14(6-17(22)8-20)11-25-19(13-27)12-26(21(25)28)18-4-2-15(3-5-18)16-9-23-24-10-16/h2-10,19,27H,11-13H2,1H3,(H,23,24).
What are the key properties of 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?
3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one has a molecular weight of 396.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-methoxyphenyl)methyl]-4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 154995499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).