1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C18H18N4O — CID 68561683

IUPAC1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C18H18N4O/c1-13-3-2-4-14(9-13)10-19-18(23)22-17-7-5-15(6-8-17)16-11-20-21-12-16/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyOWIRKKBXTWOBCK-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.71
Rot. Bonds4

About 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68561683) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68561683
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C18H18N4O/c1-13-3-2-4-14(9-13)10-19-18(23)22-17-7-5-15(6-8-17)16-11-20-21-12-16/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyOWIRKKBXTWOBCK-UHFFFAOYSA-N
XLogP3.71
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68561683) is 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is Cc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is OWIRKKBXTWOBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-13-3-2-4-14(9-13)10-19-18(23)22-17-7-5-15(6-8-17)16-11-20-21-12-16/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 306.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68561683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).