1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea

C14H23F3N4O2 — CID 110013161

IUPAC1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N[C@H](C)CCO
InChIInChI=1S/C14H23F3N4O2/c1-8(5-6-22)18-13(23)19-9(2)12-10(3)20-21(11(12)4)7-14(15,16)17/h8-9,22H,5-7H2,1-4H3,(H2,18,19,23)/t8-,9?/m1/s1
InChIKeyTZAABINAWXYEJW-VEDVMXKPSA-N
MW336.36 g/mol
LogP2.19
Rot. Bonds6

About 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea

1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea (PubChem CID 110013161) has the molecular formula C14H23F3N4O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea
PubChem CID110013161
Molecular FormulaC14H23F3N4O2
Molecular Weight336.36 g/mol
Exact Mass336.18
IUPAC Name1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N[C@H](C)CCO
InChIInChI=1S/C14H23F3N4O2/c1-8(5-6-22)18-13(23)19-9(2)12-10(3)20-21(11(12)4)7-14(15,16)17/h8-9,22H,5-7H2,1-4H3,(H2,18,19,23)/t8-,9?/m1/s1
InChIKeyTZAABINAWXYEJW-VEDVMXKPSA-N
XLogP2.19
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea (CID 110013161) is 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea is Cc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)N[C@H](C)CCO.
What is the InChIKey of 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea?
The InChIKey is TZAABINAWXYEJW-VEDVMXKPSA-N. The full InChI is InChI=1S/C14H23F3N4O2/c1-8(5-6-22)18-13(23)19-9(2)12-10(3)20-21(11(12)4)7-14(15,16)17/h8-9,22H,5-7H2,1-4H3,(H2,18,19,23)/t8-,9?/m1/s1.
What are the key properties of 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea?
1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea has a molecular weight of 336.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea is sourced from PubChem (CID 110013161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).