[(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea

C13H16N4O — CID 43819039

IUPAC[(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea
SMILESCc1n[nH]c(C)c1C(NC(N)=O)c1ccccc1
InChIInChI=1S/C13H16N4O/c1-8-11(9(2)17-16-8)12(15-13(14)18)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,16,17)(H3,14,15,18)
InChIKeyMHGZYJCSJAGEDM-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.78
Rot. Bonds3

About [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea

[(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea (PubChem CID 43819039) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea.

Molecular Properties

Compound Name[(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea
PubChem CID43819039
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name[(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea
SMILESCc1n[nH]c(C)c1C(NC(N)=O)c1ccccc1
InChIInChI=1S/C13H16N4O/c1-8-11(9(2)17-16-8)12(15-13(14)18)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,16,17)(H3,14,15,18)
InChIKeyMHGZYJCSJAGEDM-UHFFFAOYSA-N
XLogP1.78
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea?
The IUPAC name of [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea (CID 43819039) is [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea.
What is the SMILES notation for [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea?
The canonical SMILES for [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea is Cc1n[nH]c(C)c1C(NC(N)=O)c1ccccc1.
What is the InChIKey of [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea?
The InChIKey is MHGZYJCSJAGEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8-11(9(2)17-16-8)12(15-13(14)18)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,16,17)(H3,14,15,18).
What are the key properties of [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea?
[(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea has a molecular weight of 244.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]urea is sourced from PubChem (CID 43819039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).