1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea

C18H23FN4O2 — CID 94666661

IUPAC1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1
InChIInChI=1S/C18H23FN4O2/c19-15-7-5-14(6-8-15)17(16-4-1-13-25-16)22-18(24)20-9-2-11-23-12-3-10-21-23/h3,5-8,10,12,16-17H,1-2,4,9,11,13H2,(H2,20,22,24)/t16-,17+/m1/s1
InChIKeyWGQCWOYWZIZJEZ-SJORKVTESA-N
MW346.41 g/mol
LogP2.63
Rot. Bonds7

About 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea

1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 94666661) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID94666661
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1
InChIInChI=1S/C18H23FN4O2/c19-15-7-5-14(6-8-15)17(16-4-1-13-25-16)22-18(24)20-9-2-11-23-12-3-10-21-23/h3,5-8,10,12,16-17H,1-2,4,9,11,13H2,(H2,20,22,24)/t16-,17+/m1/s1
InChIKeyWGQCWOYWZIZJEZ-SJORKVTESA-N
XLogP2.63
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
CID 94666682
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 60547597
1-(cyclopropylmethyl)-3-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]urea
CID 94666558
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(furan-3-ylmethyl)urea
CID 94666581
1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-pyridin-2-ylurea
CID 94667001
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 94337716
N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 97018110
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 94666700
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 75416372
N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 94633704
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 75479772
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 94666591

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea (CID 94666661) is 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea is O=C(NCCCn1cccn1)N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is WGQCWOYWZIZJEZ-SJORKVTESA-N. The full InChI is InChI=1S/C18H23FN4O2/c19-15-7-5-14(6-8-15)17(16-4-1-13-25-16)22-18(24)20-9-2-11-23-12-3-10-21-23/h3,5-8,10,12,16-17H,1-2,4,9,11,13H2,(H2,20,22,24)/t16-,17+/m1/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea?
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 346.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 94666661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).