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

C11H18N6O — CID 75400182

IUPAC1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C11H18N6O/c1-3-14-11(18)17(2)6-4-5-9-8(7-12)10(13)16-15-9/h3-6H2,1-2H3,(H,14,18)(H3,13,15,16)
InChIKeySEHZUVRBCYAGLE-UHFFFAOYSA-N
MW250.31 g/mol
LogP0.46
Rot. Bonds5

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

1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea (PubChem CID 75400182) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea.

Molecular Properties

Compound Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea
PubChem CID75400182
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C11H18N6O/c1-3-14-11(18)17(2)6-4-5-9-8(7-12)10(13)16-15-9/h3-6H2,1-2H3,(H,14,18)(H3,13,15,16)
InChIKeySEHZUVRBCYAGLE-UHFFFAOYSA-N
XLogP0.46
TPSA110.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-ethyl-1-methylurea?
The IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea (CID 75400182) is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea.
What is the SMILES notation for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea?
The canonical SMILES for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea is CCNC(=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-ethyl-1-methylurea?
The InChIKey is SEHZUVRBCYAGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-3-14-11(18)17(2)6-4-5-9-8(7-12)10(13)16-15-9/h3-6H2,1-2H3,(H,14,18)(H3,13,15,16).
What are the key properties of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea?
1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea has a molecular weight of 250.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-ethyl-1-methylurea is sourced from PubChem (CID 75400182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).