1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea

C18H23FN4O2 — CID 71869901

IUPAC1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc(C(O)CNC(=O)NC(c2ccc(F)cc2)C2CCC2)cn1
InChIInChI=1S/C18H23FN4O2/c1-23-11-14(9-21-23)16(24)10-20-18(25)22-17(12-3-2-4-12)13-5-7-15(19)8-6-13/h5-9,11-12,16-17,24H,2-4,10H2,1H3,(H2,20,22,25)
InChIKeyGXIPFCFYXGBTSO-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.43
Rot. Bonds6

About 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea

1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 71869901) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID71869901
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc(C(O)CNC(=O)NC(c2ccc(F)cc2)C2CCC2)cn1
InChIInChI=1S/C18H23FN4O2/c1-23-11-14(9-21-23)16(24)10-20-18(25)22-17(12-3-2-4-12)13-5-7-15(19)8-6-13/h5-9,11-12,16-17,24H,2-4,10H2,1H3,(H2,20,22,25)
InChIKeyGXIPFCFYXGBTSO-UHFFFAOYSA-N
XLogP2.43
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Benzylpyrazol-4-yl)-3-(2-hydroxy-3-methylbutyl)urea
CID 72113027
[(2R)-1-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 141643474
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 45828551
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 45828554
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 51083074
1-[(4-Fluoro-3,5-dimethylphenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 71856864
1-[4-(3-Fluorophenyl)butan-2-yl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 71874158
1-[2-(3-Chlorophenyl)cyclopropyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 71989889
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
CID 72116245
N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 75390243
1-[1-(2-Fluorophenyl)propylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 91660054
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97224567

Frequently Asked Questions

What is the IUPAC name of 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea (CID 71869901) is 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea is Cn1cc(C(O)CNC(=O)NC(c2ccc(F)cc2)C2CCC2)cn1.
What is the InChIKey of 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is GXIPFCFYXGBTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-23-11-14(9-21-23)16(24)10-20-18(25)22-17(12-3-2-4-12)13-5-7-15(19)8-6-13/h5-9,11-12,16-17,24H,2-4,10H2,1H3,(H2,20,22,25).
What are the key properties of 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 346.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 71869901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).