[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea

C23H28N7O2+ — CID 69221469

IUPAC[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
SMILESCc1ccc(C[N+]2=C(N)/C(=N\c3ccc(N4CCC(CO)C4)cc3NC(N)=O)C=N2)cc1
InChIInChI=1S/C23H27N7O2/c1-15-2-4-16(5-3-15)13-30-22(24)21(11-26-30)27-19-7-6-18(10-20(19)28-23(25)32)29-9-8-17(12-29)14-31/h2-7,10-11,17,31H,8-9,12-14H2,1H3,(H4,24,25,26,28,32)/p+1
InChIKeyAIYWFCCFXPZIPM-UHFFFAOYSA-O
MW434.52 g/mol
LogP1.95
Rot. Bonds6

About [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea

[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 69221469) has the molecular formula C23H28N7O2+ and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
PubChem CID69221469
Molecular FormulaC23H28N7O2+
Molecular Weight434.52 g/mol
Exact Mass434.23
IUPAC Name[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
SMILESCc1ccc(C[N+]2=C(N)/C(=N\c3ccc(N4CCC(CO)C4)cc3NC(N)=O)C=N2)cc1
InChIInChI=1S/C23H27N7O2/c1-15-2-4-16(5-3-15)13-30-22(24)21(11-26-30)27-19-7-6-18(10-20(19)28-23(25)32)29-9-8-17(12-29)14-31/h2-7,10-11,17,31H,8-9,12-14H2,1H3,(H4,24,25,26,28,32)/p+1
InChIKeyAIYWFCCFXPZIPM-UHFFFAOYSA-O
XLogP1.95
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 69221475
[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-(dimethylamino)phenyl]urea
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CID 114796967
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CID 110640390
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CID 164532574
[1-[4-[(1S)-1-aminoethyl]phenyl]pyrrolidin-3-yl]methanol
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[1-[4-[(1R)-1-aminoethyl]phenyl]pyrrolidin-3-yl]methanol
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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-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (CID 69221469) is [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is Cc1ccc(C[N+]2=C(N)/C(=N\c3ccc(N4CCC(CO)C4)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-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is AIYWFCCFXPZIPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N7O2/c1-15-2-4-16(5-3-15)13-30-22(24)21(11-26-30)27-19-7-6-18(10-20(19)28-23(25)32)29-9-8-17(12-29)14-31/h2-7,10-11,17,31H,8-9,12-14H2,1H3,(H4,24,25,26,28,32)/p+1.
What are the key properties of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 434.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 69221469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).