1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea

C10H15N5O — CID 79504321

IUPAC1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea
SMILESCn1ncc(C#N)c1NC(=O)NC(C)(C)C
InChIInChI=1S/C10H15N5O/c1-10(2,3)14-9(16)13-8-7(5-11)6-12-15(8)4/h6H,1-4H3,(H2,13,14,16)
InChIKeyVCYBDVHKJUALJN-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.21
Rot. Bonds1

About 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea

1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea (PubChem CID 79504321) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea
PubChem CID79504321
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC Name1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea
SMILESCn1ncc(C#N)c1NC(=O)NC(C)(C)C
InChIInChI=1S/C10H15N5O/c1-10(2,3)14-9(16)13-8-7(5-11)6-12-15(8)4/h6H,1-4H3,(H2,13,14,16)
InChIKeyVCYBDVHKJUALJN-UHFFFAOYSA-N
XLogP1.21
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea (CID 79504321) is 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea is Cn1ncc(C#N)c1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea?
The InChIKey is VCYBDVHKJUALJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O/c1-10(2,3)14-9(16)13-8-7(5-11)6-12-15(8)4/h6H,1-4H3,(H2,13,14,16).
What are the key properties of 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea?
1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea has a molecular weight of 221.26 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 79504321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).