1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

C12H19F3N4O2 — CID 78891738

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESCn1cc(CCNC(=O)NCCCOCC(F)(F)F)cn1
InChIInChI=1S/C12H19F3N4O2/c1-19-8-10(7-18-19)3-5-17-11(20)16-4-2-6-21-9-12(13,14)15/h7-8H,2-6,9H2,1H3,(H2,16,17,20)
InChIKeyHAYYTNYWPBVFAK-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.23
Rot. Bonds8

About 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (PubChem CID 78891738) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
PubChem CID78891738
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESCn1cc(CCNC(=O)NCCCOCC(F)(F)F)cn1
InChIInChI=1S/C12H19F3N4O2/c1-19-8-10(7-18-19)3-5-17-11(20)16-4-2-6-21-9-12(13,14)15/h7-8H,2-6,9H2,1H3,(H2,16,17,20)
InChIKeyHAYYTNYWPBVFAK-UHFFFAOYSA-N
XLogP1.23
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (CID 78891738) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is Cn1cc(CCNC(=O)NCCCOCC(F)(F)F)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The InChIKey is HAYYTNYWPBVFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-19-8-10(7-18-19)3-5-17-11(20)16-4-2-6-21-9-12(13,14)15/h7-8H,2-6,9H2,1H3,(H2,16,17,20).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea has a molecular weight of 308.30 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is sourced from PubChem (CID 78891738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).