(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

C12H14N4O2 — CID 797020

IUPAC(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(N)=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C12H14N4O2/c1-8-10(14-12(13)18)11(17)16(15(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H3,13,14,18)
InChIKeyNIXHNSPZZPUXPV-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.98
Rot. Bonds2

About (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (PubChem CID 797020) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
PubChem CID797020
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(N)=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C12H14N4O2/c1-8-10(14-12(13)18)11(17)16(15(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H3,13,14,18)
InChIKeyNIXHNSPZZPUXPV-UHFFFAOYSA-N
XLogP0.98
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The IUPAC name of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (CID 797020) is (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.
What is the SMILES notation for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The canonical SMILES for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is Cc1c(NC(N)=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The InChIKey is NIXHNSPZZPUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-10(14-12(13)18)11(17)16(15(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H3,13,14,18).
What are the key properties of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea has a molecular weight of 246.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 797020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).