3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea

C14H23F3N4O2 — CID 75499733

IUPAC3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N(C)CC(C)O
InChIInChI=1S/C14H23F3N4O2/c1-8(22)6-20(5)13(23)18-9(2)12-10(3)19-21(11(12)4)7-14(15,16)17/h8-9,22H,6-7H2,1-5H3,(H,18,23)
InChIKeyOBNQNSRWZCTJIK-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.15
Rot. Bonds5

About 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea

3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea (PubChem CID 75499733) has the molecular formula C14H23F3N4O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea
PubChem CID75499733
Molecular FormulaC14H23F3N4O2
Molecular Weight336.36 g/mol
Exact Mass336.18
IUPAC Name3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N(C)CC(C)O
InChIInChI=1S/C14H23F3N4O2/c1-8(22)6-20(5)13(23)18-9(2)12-10(3)19-21(11(12)4)7-14(15,16)17/h8-9,22H,6-7H2,1-5H3,(H,18,23)
InChIKeyOBNQNSRWZCTJIK-UHFFFAOYSA-N
XLogP2.15
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea?
The IUPAC name of 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea (CID 75499733) is 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea.
What is the SMILES notation for 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea?
The canonical SMILES for 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea is Cc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N(C)CC(C)O.
What is the InChIKey of 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea?
The InChIKey is OBNQNSRWZCTJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O2/c1-8(22)6-20(5)13(23)18-9(2)12-10(3)19-21(11(12)4)7-14(15,16)17/h8-9,22H,6-7H2,1-5H3,(H,18,23).
What are the key properties of 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea?
3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea has a molecular weight of 336.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-(2-hydroxypropyl)-1-methylurea is sourced from PubChem (CID 75499733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).