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

C14H20N7O+ — CID 69224697

IUPAC[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
SMILESCC[N+]1=C(N)/C(=N\c2ccc(N(C)C)cc2NC(N)=O)C=N1
InChIInChI=1S/C14H19N7O/c1-4-21-13(15)12(8-17-21)18-10-6-5-9(20(2)3)7-11(10)19-14(16)22/h5-8H,4H2,1-3H3,(H4,15,16,17,19,22)/p+1
InChIKeyCINXYEHSWQICNP-UHFFFAOYSA-O
MW302.36 g/mol
LogP0.70
Rot. Bonds4

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

[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea (PubChem CID 69224697) has the molecular formula C14H20N7O+ and a molecular weight of 302.36 g/mol. Its IUPAC name is [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
PubChem CID69224697
Molecular FormulaC14H20N7O+
Molecular Weight302.36 g/mol
Exact Mass302.17
IUPAC Name[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
SMILESCC[N+]1=C(N)/C(=N\c2ccc(N(C)C)cc2NC(N)=O)C=N1
InChIInChI=1S/C14H19N7O/c1-4-21-13(15)12(8-17-21)18-10-6-5-9(20(2)3)7-11(10)19-14(16)22/h5-8H,4H2,1-3H3,(H4,15,16,17,19,22)/p+1
InChIKeyCINXYEHSWQICNP-UHFFFAOYSA-O
XLogP0.70
TPSA112.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.70
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-(dimethylamino)phenyl]urea?
The IUPAC name of [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea (CID 69224697) is [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea.
What is the SMILES notation for [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea?
The canonical SMILES for [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea is CC[N+]1=C(N)/C(=N\c2ccc(N(C)C)cc2NC(N)=O)C=N1.
What is the InChIKey of [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea?
The InChIKey is CINXYEHSWQICNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N7O/c1-4-21-13(15)12(8-17-21)18-10-6-5-9(20(2)3)7-11(10)19-14(16)22/h5-8H,4H2,1-3H3,(H4,15,16,17,19,22)/p+1.
What are the key properties of [2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea?
[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea has a molecular weight of 302.36 g/mol, XLogP of 0.70, 4 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-(dimethylamino)phenyl]urea is sourced from PubChem (CID 69224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).