1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea

C13H16F2N4O2S — CID 95899266

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea
SMILESC[C@](O)(CNC(=O)Nc1cnn(CC(F)F)c1)c1cccs1
InChIInChI=1S/C13H16F2N4O2S/c1-13(21,10-3-2-4-22-10)8-16-12(20)18-9-5-17-19(6-9)7-11(14)15/h2-6,11,21H,7-8H2,1H3,(H2,16,18,20)/t13-/m0/s1
InChIKeyBKGXPDMPWXRKHX-ZDUSSCGKSA-N
MW330.36 g/mol
LogP2.24
Rot. Bonds6

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

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea (PubChem CID 95899266) has the molecular formula C13H16F2N4O2S and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea
PubChem CID95899266
Molecular FormulaC13H16F2N4O2S
Molecular Weight330.36 g/mol
Exact Mass330.10
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea
SMILESC[C@](O)(CNC(=O)Nc1cnn(CC(F)F)c1)c1cccs1
InChIInChI=1S/C13H16F2N4O2S/c1-13(21,10-3-2-4-22-10)8-16-12(20)18-9-5-17-19(6-9)7-11(14)15/h2-6,11,21H,7-8H2,1H3,(H2,16,18,20)/t13-/m0/s1
InChIKeyBKGXPDMPWXRKHX-ZDUSSCGKSA-N
XLogP2.24
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea with MolForge

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Related Compounds

1-(2-hydroxy-2-phenylpropyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
CID 111475794
1-(2-cyclopropylpyrimidin-5-yl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111443293
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-naphthalen-2-ylurea
CID 111442867
1-(4-cyano-1-propan-2-ylpyrazol-3-yl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 71910991
1-[2-(difluoromethoxy)phenyl]-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111442981
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926554
N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
CID 90499889
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111521217
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111440845
1-[2-(dimethylamino)-2-methylpropyl]-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111443503
1-benzyl-N-(2-hydroxy-2-thiophen-2-ylpropyl)pyrazole-4-carboxamide
CID 111442127

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea (CID 95899266) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea is C[C@](O)(CNC(=O)Nc1cnn(CC(F)F)c1)c1cccs1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea?
The InChIKey is BKGXPDMPWXRKHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16F2N4O2S/c1-13(21,10-3-2-4-22-10)8-16-12(20)18-9-5-17-19(6-9)7-11(14)15/h2-6,11,21H,7-8H2,1H3,(H2,16,18,20)/t13-/m0/s1.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea has a molecular weight of 330.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 95899266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).