[2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea

C22H26N7O2+ — CID 69221709

IUPAC[2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea
SMILESNC(=O)Nc1cc(N2CCCC2)ccc1/N=C1/C(c2ccccc2)=N[N+](CCO)=C1N
InChIInChI=1S/C22H25N7O2/c23-21-20(19(27-29(21)12-13-30)15-6-2-1-3-7-15)25-17-9-8-16(28-10-4-5-11-28)14-18(17)26-22(24)31/h1-3,6-9,14,30H,4-5,10-13H2,(H4,23,24,26,27,31)/p+1
InChIKeyVAAWKQKSVQHROM-UHFFFAOYSA-O
MW420.50 g/mol
LogP1.63
Rot. Bonds6

About [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea

[2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea (PubChem CID 69221709) has the molecular formula C22H26N7O2+ and a molecular weight of 420.50 g/mol. Its IUPAC name is [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea.

Molecular Properties

Compound Name[2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea
PubChem CID69221709
Molecular FormulaC22H26N7O2+
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name[2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea
SMILESNC(=O)Nc1cc(N2CCCC2)ccc1/N=C1/C(c2ccccc2)=N[N+](CCO)=C1N
InChIInChI=1S/C22H25N7O2/c23-21-20(19(27-29(21)12-13-30)15-6-2-1-3-7-15)25-17-9-8-16(28-10-4-5-11-28)14-18(17)26-22(24)31/h1-3,6-9,14,30H,4-5,10-13H2,(H4,23,24,26,27,31)/p+1
InChIKeyVAAWKQKSVQHROM-UHFFFAOYSA-O
XLogP1.63
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea?
The IUPAC name of [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea (CID 69221709) is [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea.
What is the SMILES notation for [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea?
The canonical SMILES for [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea is NC(=O)Nc1cc(N2CCCC2)ccc1/N=C1/C(c2ccccc2)=N[N+](CCO)=C1N.
What is the InChIKey of [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea?
The InChIKey is VAAWKQKSVQHROM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N7O2/c23-21-20(19(27-29(21)12-13-30)15-6-2-1-3-7-15)25-17-9-8-16(28-10-4-5-11-28)14-18(17)26-22(24)31/h1-3,6-9,14,30H,4-5,10-13H2,(H4,23,24,26,27,31)/p+1.
What are the key properties of [2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea?
[2-[[5-amino-1-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea has a molecular weight of 420.50 g/mol, XLogP of 1.63, 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-(2-hydroxyethyl)-3-phenylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea is sourced from PubChem (CID 69221709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).