1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

C13H16N4O2 — CID 35285591

IUPAC1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCOc1cccc(NC(=O)NCc2cnn(C)c2)c1
InChIInChI=1S/C13H16N4O2/c1-17-9-10(8-15-17)7-14-13(18)16-11-4-3-5-12(6-11)19-2/h3-6,8-9H,7H2,1-2H3,(H2,14,16,18)
InChIKeyAPLYHABTRCQTFJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.75
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 35285591) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID35285591
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCOc1cccc(NC(=O)NCc2cnn(C)c2)c1
InChIInChI=1S/C13H16N4O2/c1-17-9-10(8-15-17)7-14-13(18)16-11-4-3-5-12(6-11)19-2/h3-6,8-9H,7H2,1-2H3,(H2,14,16,18)
InChIKeyAPLYHABTRCQTFJ-UHFFFAOYSA-N
XLogP1.75
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 35285591) is 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is COc1cccc(NC(=O)NCc2cnn(C)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is APLYHABTRCQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-9-10(8-15-17)7-14-13(18)16-11-4-3-5-12(6-11)19-2/h3-6,8-9H,7H2,1-2H3,(H2,14,16,18).
What are the key properties of 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 260.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 35285591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).