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

C18H23FN4O — CID 97224567

IUPAC1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](NC(=O)N(Cc1ccccc1F)C1CCC1)c1cnn(C)c1
InChIInChI=1S/C18H23FN4O/c1-13(15-10-20-22(2)11-15)21-18(24)23(16-7-5-8-16)12-14-6-3-4-9-17(14)19/h3-4,6,9-11,13,16H,5,7-8,12H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyPCDNAQKDHCULDS-ZDUSSCGKSA-N
MW330.41 g/mol
LogP3.38
Rot. Bonds5

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

1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 97224567) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID97224567
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](NC(=O)N(Cc1ccccc1F)C1CCC1)c1cnn(C)c1
InChIInChI=1S/C18H23FN4O/c1-13(15-10-20-22(2)11-15)21-18(24)23(16-7-5-8-16)12-14-6-3-4-9-17(14)19/h3-4,6,9-11,13,16H,5,7-8,12H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyPCDNAQKDHCULDS-ZDUSSCGKSA-N
XLogP3.38
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 97320644
1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea
CID 97224559
1-cyclopropyl-3-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 125439921
1-cyclobutyl-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea
CID 71970862
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97224479
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
CID 97224410
1-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97089452
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-(1-phenylethyl)acetamide
CID 18088884
1-[(1S,2S)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 96562904
1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 96562901
1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 96518471

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 97224567) is 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is C[C@H](NC(=O)N(Cc1ccccc1F)C1CCC1)c1cnn(C)c1.
What is the InChIKey of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is PCDNAQKDHCULDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-13(15-10-20-22(2)11-15)21-18(24)23(16-7-5-8-16)12-14-6-3-4-9-17(14)19/h3-4,6,9-11,13,16H,5,7-8,12H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 330.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97224567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).