1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

C18H23N5O3 — CID 72904484

IUPAC1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
SMILESCc1nn(C)c(NC(=O)NCCN2CCCOC2=O)c1-c1ccccc1
InChIInChI=1S/C18H23N5O3/c1-13-15(14-7-4-3-5-8-14)16(22(2)21-13)20-17(24)19-9-11-23-10-6-12-26-18(23)25/h3-5,7-8H,6,9-12H2,1-2H3,(H2,19,20,24)
InChIKeyMMTWOXBYCWDPRL-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.36
Rot. Bonds5

About 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea (PubChem CID 72904484) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
PubChem CID72904484
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
SMILESCc1nn(C)c(NC(=O)NCCN2CCCOC2=O)c1-c1ccccc1
InChIInChI=1S/C18H23N5O3/c1-13-15(14-7-4-3-5-8-14)16(22(2)21-13)20-17(24)19-9-11-23-10-6-12-26-18(23)25/h3-5,7-8H,6,9-12H2,1-2H3,(H2,19,20,24)
InChIKeyMMTWOXBYCWDPRL-UHFFFAOYSA-N
XLogP2.36
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea?
The IUPAC name of 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea (CID 72904484) is 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea.
What is the SMILES notation for 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea?
The canonical SMILES for 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea is Cc1nn(C)c(NC(=O)NCCN2CCCOC2=O)c1-c1ccccc1.
What is the InChIKey of 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea?
The InChIKey is MMTWOXBYCWDPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-15(14-7-4-3-5-8-14)16(22(2)21-13)20-17(24)19-9-11-23-10-6-12-26-18(23)25/h3-5,7-8H,6,9-12H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea?
1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea has a molecular weight of 357.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-phenylpyrazol-5-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea is sourced from PubChem (CID 72904484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).