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

C22H28N7O3+ — CID 69221453

IUPAC[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea
SMILESCc1ccc(C[N+]2=C(N)/C(=N\c3ccc(N(CCO)CCO)cc3NC(N)=O)C=N2)cc1
InChIInChI=1S/C22H27N7O3/c1-15-2-4-16(5-3-15)14-29-21(23)20(13-25-29)26-18-7-6-17(12-19(18)27-22(24)32)28(8-10-30)9-11-31/h2-7,12-13,30-31H,8-11,14H2,1H3,(H4,23,24,25,27,32)/p+1
InChIKeyWSDYUTJKXHLUKK-UHFFFAOYSA-O
MW438.51 g/mol
LogP0.92
Rot. Bonds9

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

[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea (PubChem CID 69221453) has the molecular formula C22H28N7O3+ and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea.

Molecular Properties

Compound Name[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea
PubChem CID69221453
Molecular FormulaC22H28N7O3+
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea
SMILESCc1ccc(C[N+]2=C(N)/C(=N\c3ccc(N(CCO)CCO)cc3NC(N)=O)C=N2)cc1
InChIInChI=1S/C22H27N7O3/c1-15-2-4-16(5-3-15)14-29-21(23)20(13-25-29)26-18-7-6-17(12-19(18)27-22(24)32)28(8-10-30)9-11-31/h2-7,12-13,30-31H,8-11,14H2,1H3,(H4,23,24,25,27,32)/p+1
InChIKeyWSDYUTJKXHLUKK-UHFFFAOYSA-O
XLogP0.92
TPSA152.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[bis(2-hydroxyethyl)amino]phenyl]urea?
The IUPAC name of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea (CID 69221453) is [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea.
What is the SMILES notation for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea?
The canonical SMILES for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea is Cc1ccc(C[N+]2=C(N)/C(=N\c3ccc(N(CCO)CCO)cc3NC(N)=O)C=N2)cc1.
What is the InChIKey of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea?
The InChIKey is WSDYUTJKXHLUKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N7O3/c1-15-2-4-16(5-3-15)14-29-21(23)20(13-25-29)26-18-7-6-17(12-19(18)27-22(24)32)28(8-10-30)9-11-31/h2-7,12-13,30-31H,8-11,14H2,1H3,(H4,23,24,25,27,32)/p+1.
What are the key properties of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea?
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[bis(2-hydroxyethyl)amino]phenyl]urea has a molecular weight of 438.51 g/mol, XLogP of 0.92, 9 rotatable bonds, 5 hydrogen bond donors, and 7 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-[bis(2-hydroxyethyl)amino]phenyl]urea is sourced from PubChem (CID 69221453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).