1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea

C12H20N6O2 — CID 75400181

IUPAC1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea
SMILESCOCCNC(=O)N(C)CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C12H20N6O2/c1-18(12(19)15-5-7-20-2)6-3-4-10-9(8-13)11(14)17-16-10/h3-7H2,1-2H3,(H,15,19)(H3,14,16,17)
InChIKeyHXQJVNGKUDLVKP-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.08
Rot. Bonds7

About 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea

1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea (PubChem CID 75400181) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea.

Molecular Properties

Compound Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea
PubChem CID75400181
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea
SMILESCOCCNC(=O)N(C)CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C12H20N6O2/c1-18(12(19)15-5-7-20-2)6-3-4-10-9(8-13)11(14)17-16-10/h3-7H2,1-2H3,(H,15,19)(H3,14,16,17)
InChIKeyHXQJVNGKUDLVKP-UHFFFAOYSA-N
XLogP0.08
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea?
The IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea (CID 75400181) is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea.
What is the SMILES notation for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea?
The canonical SMILES for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea is COCCNC(=O)N(C)CCCc1[nH]nc(N)c1C#N.
What is the InChIKey of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea?
The InChIKey is HXQJVNGKUDLVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-18(12(19)15-5-7-20-2)6-3-4-10-9(8-13)11(14)17-16-10/h3-7H2,1-2H3,(H,15,19)(H3,14,16,17).
What are the key properties of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea?
1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea has a molecular weight of 280.33 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 75400181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).