[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea

C22H28N7O+ — CID 69222094

IUPAC[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea
SMILESCCN(CC)c1ccc(/N=C2/C=N[N+](Cc3ccc(C)cc3)=C2N)c(NC(N)=O)c1
InChIInChI=1S/C22H27N7O/c1-4-28(5-2)17-10-11-18(19(12-17)27-22(24)30)26-20-13-25-29(21(20)23)14-16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3,(H4,23,24,25,27,30)/p+1
InChIKeyUDWPNGBKOHICCT-UHFFFAOYSA-O
MW406.51 g/mol
LogP2.97
Rot. Bonds7

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

[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea (PubChem CID 69222094) has the molecular formula C22H28N7O+ and a molecular weight of 406.51 g/mol. Its IUPAC name is [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea.

Molecular Properties

Compound Name[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea
PubChem CID69222094
Molecular FormulaC22H28N7O+
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea
SMILESCCN(CC)c1ccc(/N=C2/C=N[N+](Cc3ccc(C)cc3)=C2N)c(NC(N)=O)c1
InChIInChI=1S/C22H27N7O/c1-4-28(5-2)17-10-11-18(19(12-17)27-22(24)30)26-20-13-25-29(21(20)23)14-16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3,(H4,23,24,25,27,30)/p+1
InChIKeyUDWPNGBKOHICCT-UHFFFAOYSA-O
XLogP2.97
TPSA112.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.97
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-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea?
The IUPAC name of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea (CID 69222094) is [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea.
What is the SMILES notation for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea?
The canonical SMILES for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea is CCN(CC)c1ccc(/N=C2/C=N[N+](Cc3ccc(C)cc3)=C2N)c(NC(N)=O)c1.
What is the InChIKey of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea?
The InChIKey is UDWPNGBKOHICCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N7O/c1-4-28(5-2)17-10-11-18(19(12-17)27-22(24)30)26-20-13-25-29(21(20)23)14-16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3,(H4,23,24,25,27,30)/p+1.
What are the key properties of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea?
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea has a molecular weight of 406.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-(diethylamino)phenyl]urea is sourced from PubChem (CID 69222094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).