1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea

C11H16F2N4O3 — CID 167918374

IUPAC1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea
SMILESCn1cc(NC(=O)NCC2CCOCO2)c(C(F)F)n1
InChIInChI=1S/C11H16F2N4O3/c1-17-5-8(9(16-17)10(12)13)15-11(18)14-4-7-2-3-19-6-20-7/h5,7,10H,2-4,6H2,1H3,(H2,14,15,18)
InChIKeyUZJUVEPRZCXKRX-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.24
Rot. Bonds4

About 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea

1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea (PubChem CID 167918374) has the molecular formula C11H16F2N4O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea
PubChem CID167918374
Molecular FormulaC11H16F2N4O3
Molecular Weight290.27 g/mol
Exact Mass290.12
IUPAC Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea
SMILESCn1cc(NC(=O)NCC2CCOCO2)c(C(F)F)n1
InChIInChI=1S/C11H16F2N4O3/c1-17-5-8(9(16-17)10(12)13)15-11(18)14-4-7-2-3-19-6-20-7/h5,7,10H,2-4,6H2,1H3,(H2,14,15,18)
InChIKeyUZJUVEPRZCXKRX-UHFFFAOYSA-N
XLogP1.24
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea?
The IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea (CID 167918374) is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea?
The canonical SMILES for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea is Cn1cc(NC(=O)NCC2CCOCO2)c(C(F)F)n1.
What is the InChIKey of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea?
The InChIKey is UZJUVEPRZCXKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O3/c1-17-5-8(9(16-17)10(12)13)15-11(18)14-4-7-2-3-19-6-20-7/h5,7,10H,2-4,6H2,1H3,(H2,14,15,18).
What are the key properties of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea?
1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea has a molecular weight of 290.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea is sourced from PubChem (CID 167918374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).