1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea

C12H20F2N4O2 — CID 111521235

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCC(C)C(CCO)NC(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C12H20F2N4O2/c1-8(2)10(3-4-19)17-12(20)16-9-5-15-18(6-9)7-11(13)14/h5-6,8,10-11,19H,3-4,7H2,1-2H3,(H2,16,17,20)
InChIKeyLQIXNTFWAJUEQG-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.68
Rot. Bonds7

About 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea (PubChem CID 111521235) has the molecular formula C12H20F2N4O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
PubChem CID111521235
Molecular FormulaC12H20F2N4O2
Molecular Weight290.31 g/mol
Exact Mass290.16
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCC(C)C(CCO)NC(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C12H20F2N4O2/c1-8(2)10(3-4-19)17-12(20)16-9-5-15-18(6-9)7-11(13)14/h5-6,8,10-11,19H,3-4,7H2,1-2H3,(H2,16,17,20)
InChIKeyLQIXNTFWAJUEQG-UHFFFAOYSA-N
XLogP1.68
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-hydroxy-4-methylpentan-3-yl)-3-(1-methylpyrazol-4-yl)urea
CID 111473435
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926554
1-(1-hydroxy-4-methylpentan-2-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
CID 111475816
2-amino-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pentanamide
CID 119328796
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea
CID 71867165
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylmorpholine-4-carboxamide
CID 75448476
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 71984828
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 136517272
1-(4-acetylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 103709885
(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 79009865
1-[6-(dimethylamino)-3-pyridinyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473738
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111521217

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea (CID 111521235) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea is CC(C)C(CCO)NC(=O)Nc1cnn(CC(F)F)c1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The InChIKey is LQIXNTFWAJUEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O2/c1-8(2)10(3-4-19)17-12(20)16-9-5-15-18(6-9)7-11(13)14/h5-6,8,10-11,19H,3-4,7H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea has a molecular weight of 290.31 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea is sourced from PubChem (CID 111521235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).