1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

C18H25FN4O2 — CID 71874158

IUPAC1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCC(CCc1cccc(F)c1)NC(=O)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C18H25FN4O2/c1-13(7-8-14-5-4-6-16(19)9-14)22-17(24)20-12-18(2,25)15-10-21-23(3)11-15/h4-6,9-11,13,25H,7-8,12H2,1-3H3,(H2,20,22,24)
InChIKeyJXSZQZCQMROIPF-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.09
Rot. Bonds7

About 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 71874158) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID71874158
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCC(CCc1cccc(F)c1)NC(=O)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C18H25FN4O2/c1-13(7-8-14-5-4-6-16(19)9-14)22-17(24)20-12-18(2,25)15-10-21-23(3)11-15/h4-6,9-11,13,25H,7-8,12H2,1-3H3,(H2,20,22,24)
InChIKeyJXSZQZCQMROIPF-UHFFFAOYSA-N
XLogP2.09
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 71874158) is 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is CC(CCc1cccc(F)c1)NC(=O)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is JXSZQZCQMROIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-13(7-8-14-5-4-6-16(19)9-14)22-17(24)20-12-18(2,25)15-10-21-23(3)11-15/h4-6,9-11,13,25H,7-8,12H2,1-3H3,(H2,20,22,24).
What are the key properties of 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 348.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 71874158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).