3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea

C16H28N4O3 — CID 125439197

IUPAC3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea
SMILESCc1nn(C(C)C)c(C)c1CNC(=O)N(C)C[C@H]1COCCO1
InChIInChI=1S/C16H28N4O3/c1-11(2)20-13(4)15(12(3)18-20)8-17-16(21)19(5)9-14-10-22-6-7-23-14/h11,14H,6-10H2,1-5H3,(H,17,21)/t14-/m0/s1
InChIKeyFJFCYKMLPMYWDK-AWEZNQCLSA-N
MW324.43 g/mol
LogP1.64
Rot. Bonds5

About 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea

3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea (PubChem CID 125439197) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea
PubChem CID125439197
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea
SMILESCc1nn(C(C)C)c(C)c1CNC(=O)N(C)C[C@H]1COCCO1
InChIInChI=1S/C16H28N4O3/c1-11(2)20-13(4)15(12(3)18-20)8-17-16(21)19(5)9-14-10-22-6-7-23-14/h11,14H,6-10H2,1-5H3,(H,17,21)/t14-/m0/s1
InChIKeyFJFCYKMLPMYWDK-AWEZNQCLSA-N
XLogP1.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea (CID 125439197) is 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea is Cc1nn(C(C)C)c(C)c1CNC(=O)N(C)C[C@H]1COCCO1.
What is the InChIKey of 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The InChIKey is FJFCYKMLPMYWDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-11(2)20-13(4)15(12(3)18-20)8-17-16(21)19(5)9-14-10-22-6-7-23-14/h11,14H,6-10H2,1-5H3,(H,17,21)/t14-/m0/s1.
What are the key properties of 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea?
3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea has a molecular weight of 324.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 125439197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).