[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea

C16H24N7O+ — CID 69225379

IUPAC[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea
SMILESCCN(CC)c1ccc(/N=C2/C=N[N+](CC)=C2N)c(NC(N)=O)c1
InChIInChI=1S/C16H23N7O/c1-4-22(5-2)11-7-8-12(13(9-11)21-16(18)24)20-14-10-19-23(6-3)15(14)17/h7-10H,4-6H2,1-3H3,(H4,17,18,19,21,24)/p+1
InChIKeyZEYOXNSARDSCKL-UHFFFAOYSA-O
MW330.42 g/mol
LogP1.48
Rot. Bonds6

About [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea

[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea (PubChem CID 69225379) has the molecular formula C16H24N7O+ and a molecular weight of 330.42 g/mol. Its IUPAC name is [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea.

Molecular Properties

Compound Name[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea
PubChem CID69225379
Molecular FormulaC16H24N7O+
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea
SMILESCCN(CC)c1ccc(/N=C2/C=N[N+](CC)=C2N)c(NC(N)=O)c1
InChIInChI=1S/C16H23N7O/c1-4-22(5-2)11-7-8-12(13(9-11)21-16(18)24)20-14-10-19-23(6-3)15(14)17/h7-10H,4-6H2,1-3H3,(H4,17,18,19,21,24)/p+1
InChIKeyZEYOXNSARDSCKL-UHFFFAOYSA-O
XLogP1.48
TPSA112.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea?
The IUPAC name of [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea (CID 69225379) is [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea.
What is the SMILES notation for [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea?
The canonical SMILES for [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea is CCN(CC)c1ccc(/N=C2/C=N[N+](CC)=C2N)c(NC(N)=O)c1.
What is the InChIKey of [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea?
The InChIKey is ZEYOXNSARDSCKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N7O/c1-4-22(5-2)11-7-8-12(13(9-11)21-16(18)24)20-14-10-19-23(6-3)15(14)17/h7-10H,4-6H2,1-3H3,(H4,17,18,19,21,24)/p+1.
What are the key properties of [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea?
[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea has a molecular weight of 330.42 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(diethylamino)phenyl]urea is sourced from PubChem (CID 69225379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).