1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea

C12H14N4O — CID 118729134

IUPAC1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCNC(=O)N(C)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C12H14N4O/c1-13-12(17)16(2)11-5-3-9(4-6-11)10-7-14-15-8-10/h3-8H,1-2H3,(H,13,17)(H,14,15)
InChIKeyVQBXEWOXSPQXCB-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.85
Rot. Bonds2

About 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea

1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 118729134) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID118729134
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCNC(=O)N(C)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C12H14N4O/c1-13-12(17)16(2)11-5-3-9(4-6-11)10-7-14-15-8-10/h3-8H,1-2H3,(H,13,17)(H,14,15)
InChIKeyVQBXEWOXSPQXCB-UHFFFAOYSA-N
XLogP1.85
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 118729134) is 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea is CNC(=O)N(C)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is VQBXEWOXSPQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-13-12(17)16(2)11-5-3-9(4-6-11)10-7-14-15-8-10/h3-8H,1-2H3,(H,13,17)(H,14,15).
What are the key properties of 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 230.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 118729134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).