1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea

C13H17F2N5OS — CID 97305939

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1cnc([C@H](C)CNC(=O)Nc2ccn(CC(F)F)n2)s1
InChIInChI=1S/C13H17F2N5OS/c1-8(12-16-6-9(2)22-12)5-17-13(21)18-11-3-4-20(19-11)7-10(14)15/h3-4,6,8,10H,5,7H2,1-2H3,(H2,17,18,19,21)/t8-/m1/s1
InChIKeyMNRLLXRCMRXMNB-MRVPVSSYSA-N
MW329.38 g/mol
LogP2.84
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea (PubChem CID 97305939) has the molecular formula C13H17F2N5OS and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
PubChem CID97305939
Molecular FormulaC13H17F2N5OS
Molecular Weight329.38 g/mol
Exact Mass329.11
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1cnc([C@H](C)CNC(=O)Nc2ccn(CC(F)F)n2)s1
InChIInChI=1S/C13H17F2N5OS/c1-8(12-16-6-9(2)22-12)5-17-13(21)18-11-3-4-20(19-11)7-10(14)15/h3-4,6,8,10H,5,7H2,1-2H3,(H2,17,18,19,21)/t8-/m1/s1
InChIKeyMNRLLXRCMRXMNB-MRVPVSSYSA-N
XLogP2.84
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea (CID 97305939) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea is Cc1cnc([C@H](C)CNC(=O)Nc2ccn(CC(F)F)n2)s1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea?
The InChIKey is MNRLLXRCMRXMNB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17F2N5OS/c1-8(12-16-6-9(2)22-12)5-17-13(21)18-11-3-4-20(19-11)7-10(14)15/h3-4,6,8,10H,5,7H2,1-2H3,(H2,17,18,19,21)/t8-/m1/s1.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea has a molecular weight of 329.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 97305939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).