1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea

C15H17F3N4O2 — CID 97241404

IUPAC1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea
SMILESCC(C)n1nccc1NC(=O)N[C@@H](CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H17F3N4O2/c1-8(2)22-13(3-4-19-22)21-15(24)20-12(7-23)9-5-10(16)14(18)11(17)6-9/h3-6,8,12,23H,7H2,1-2H3,(H2,20,21,24)/t12-/m0/s1
InChIKeyDVKMURCSDLFHCN-LBPRGKRZSA-N
MW342.32 g/mol
LogP2.74
Rot. Bonds5

About 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea

1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea (PubChem CID 97241404) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea
PubChem CID97241404
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea
SMILESCC(C)n1nccc1NC(=O)N[C@@H](CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H17F3N4O2/c1-8(2)22-13(3-4-19-22)21-15(24)20-12(7-23)9-5-10(16)14(18)11(17)6-9/h3-6,8,12,23H,7H2,1-2H3,(H2,20,21,24)/t12-/m0/s1
InChIKeyDVKMURCSDLFHCN-LBPRGKRZSA-N
XLogP2.74
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea?
The IUPAC name of 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea (CID 97241404) is 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea is CC(C)n1nccc1NC(=O)N[C@@H](CO)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea?
The InChIKey is DVKMURCSDLFHCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-8(2)22-13(3-4-19-22)21-15(24)20-12(7-23)9-5-10(16)14(18)11(17)6-9/h3-6,8,12,23H,7H2,1-2H3,(H2,20,21,24)/t12-/m0/s1.
What are the key properties of 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea?
1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea has a molecular weight of 342.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea is sourced from PubChem (CID 97241404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).