1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea

C16H17F3N4O2 — CID 75524717

IUPAC1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea
SMILESO=C(Nc1ccc(OC2CCC2)c(F)c1)Nc1ccn(CC(F)F)n1
InChIInChI=1S/C16H17F3N4O2/c17-12-8-10(4-5-13(12)25-11-2-1-3-11)20-16(24)21-15-6-7-23(22-15)9-14(18)19/h4-8,11,14H,1-3,9H2,(H2,20,21,22,24)
InChIKeyXPQDXVXAZQKMAO-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.86
Rot. Bonds6

About 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea

1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea (PubChem CID 75524717) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea
PubChem CID75524717
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea
SMILESO=C(Nc1ccc(OC2CCC2)c(F)c1)Nc1ccn(CC(F)F)n1
InChIInChI=1S/C16H17F3N4O2/c17-12-8-10(4-5-13(12)25-11-2-1-3-11)20-16(24)21-15-6-7-23(22-15)9-14(18)19/h4-8,11,14H,1-3,9H2,(H2,20,21,22,24)
InChIKeyXPQDXVXAZQKMAO-UHFFFAOYSA-N
XLogP3.86
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyclobutyloxy-3-fluorophenyl)-3-(1H-pyrazol-4-yl)urea
CID 122145730
4-[(4-cyclobutyloxy-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086184
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
CID 75510516
3-amino-N-(4-cyclopentyloxy-3-fluorophenyl)-2-methylbutanamide
CID 120501730
1-(4-cyclopentyloxy-3-fluorophenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111475511
(2S)-2-amino-N-(4-cyclopentyloxy-3-fluorophenyl)propanamide
CID 119336628
3-amino-N-(4-cyclobutyloxy-3-fluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119811117
1-(4-cyclobutyloxy-3-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111750960
1-(4-cyclopentyloxy-3-fluorophenyl)-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea
CID 97341856
7-amino-N-(4-cyclopentyloxy-3-fluorophenyl)heptanamide
CID 119806500
7-amino-N-(4-cyclobutyloxy-3-fluorophenyl)heptanamide;hydrochloride
CID 119811101
5-[(4-cyclobutyloxy-3-fluorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120689111

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea (CID 75524717) is 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea is O=C(Nc1ccc(OC2CCC2)c(F)c1)Nc1ccn(CC(F)F)n1.
What is the InChIKey of 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea?
The InChIKey is XPQDXVXAZQKMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c17-12-8-10(4-5-13(12)25-11-2-1-3-11)20-16(24)21-15-6-7-23(22-15)9-14(18)19/h4-8,11,14H,1-3,9H2,(H2,20,21,22,24).
What are the key properties of 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea?
1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea has a molecular weight of 354.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutyloxy-3-fluorophenyl)-3-[1-(2,2-difluoroethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 75524717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).