1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C15H19F3N6O — CID 72935380

IUPAC1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESO=C(NCCCn1nccc1C1CC1)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)10-23-9-12(8-21-23)22-14(25)19-5-1-7-24-13(4-6-20-24)11-2-3-11/h4,6,8-9,11H,1-3,5,7,10H2,(H2,19,22,25)
InChIKeyBFEQWRFQVWWFLH-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.73
Rot. Bonds7

About 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 72935380) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID72935380
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESO=C(NCCCn1nccc1C1CC1)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)10-23-9-12(8-21-23)22-14(25)19-5-1-7-24-13(4-6-20-24)11-2-3-11/h4,6,8-9,11H,1-3,5,7,10H2,(H2,19,22,25)
InChIKeyBFEQWRFQVWWFLH-UHFFFAOYSA-N
XLogP2.73
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 72935380) is 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is O=C(NCCCn1nccc1C1CC1)Nc1cnn(CC(F)(F)F)c1.
What is the InChIKey of 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is BFEQWRFQVWWFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c16-15(17,18)10-23-9-12(8-21-23)22-14(25)19-5-1-7-24-13(4-6-20-24)11-2-3-11/h4,6,8-9,11H,1-3,5,7,10H2,(H2,19,22,25).
What are the key properties of 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 356.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 72935380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).