1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea

C17H23FN4O — CID 71879455

IUPAC1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea
SMILESCCN(C(=O)NCCCCc1cnn(C)c1)c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O/c1-3-22(16-9-7-15(18)8-10-16)17(23)19-11-5-4-6-14-12-20-21(2)13-14/h7-10,12-13H,3-6,11H2,1-2H3,(H,19,23)
InChIKeyVALRJHKXBNSTKQ-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.12
Rot. Bonds7

About 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea

1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea (PubChem CID 71879455) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea.

Molecular Properties

Compound Name1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea
PubChem CID71879455
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea
SMILESCCN(C(=O)NCCCCc1cnn(C)c1)c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O/c1-3-22(16-9-7-15(18)8-10-16)17(23)19-11-5-4-6-14-12-20-21(2)13-14/h7-10,12-13H,3-6,11H2,1-2H3,(H,19,23)
InChIKeyVALRJHKXBNSTKQ-UHFFFAOYSA-N
XLogP3.12
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 22337693
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
CID 44455846
N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2807796
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
N-(3-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 831809
N-(4-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 842009
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 44455847
1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
CID 44589665
N-{4-[1-(3-methylbutyl)-1H-pyrazol-4-yl]phenyl}-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57509943
Rock-IN-D3
CID 68520643
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea?
The IUPAC name of 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea (CID 71879455) is 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea.
What is the SMILES notation for 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea?
The canonical SMILES for 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea is CCN(C(=O)NCCCCc1cnn(C)c1)c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea?
The InChIKey is VALRJHKXBNSTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-3-22(16-9-7-15(18)8-10-16)17(23)19-11-5-4-6-14-12-20-21(2)13-14/h7-10,12-13H,3-6,11H2,1-2H3,(H,19,23).
What are the key properties of 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea?
1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea has a molecular weight of 318.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(4-fluorophenyl)-3-[4-(1-methylpyrazol-4-yl)butyl]urea is sourced from PubChem (CID 71879455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).