1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea

C16H21FN4O2 — CID 94168661

IUPAC1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCOc1ccc([C@H](C)NC(=O)NCCCn2cccn2)cc1F
InChIInChI=1S/C16H21FN4O2/c1-12(13-5-6-15(23-2)14(17)11-13)20-16(22)18-7-3-9-21-10-4-8-19-21/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,18,20,22)/t12-/m0/s1
InChIKeyFLLJFKKOCSCWHE-LBPRGKRZSA-N
MW320.37 g/mol
LogP2.48
Rot. Bonds7

About 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea

1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 94168661) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID94168661
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCOc1ccc([C@H](C)NC(=O)NCCCn2cccn2)cc1F
InChIInChI=1S/C16H21FN4O2/c1-12(13-5-6-15(23-2)14(17)11-13)20-16(22)18-7-3-9-21-10-4-8-19-21/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,18,20,22)/t12-/m0/s1
InChIKeyFLLJFKKOCSCWHE-LBPRGKRZSA-N
XLogP2.48
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.48
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-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94168500
3-fluoro-4-methoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393720
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94029203
1-[(1S)-1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 95130541
1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94194557
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 94168627
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)butanamide
CID 122559378
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide
CID 124843702
N-(2-fluoroethyl)-2-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoylamino]propanamide
CID 119051460
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892876

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea (CID 94168661) is 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea is COc1ccc([C@H](C)NC(=O)NCCCn2cccn2)cc1F.
What is the InChIKey of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is FLLJFKKOCSCWHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-12(13-5-6-15(23-2)14(17)11-13)20-16(22)18-7-3-9-21-10-4-8-19-21/h4-6,8,10-12H,3,7,9H2,1-2H3,(H2,18,20,22)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 320.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 94168661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).