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

C17H24N7O2+ — CID 69222052

IUPAC[2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea
SMILESCC1=N[N+](CCO)=C(N)/C1=N\c1ccc(N2CCCC2)cc1NC(N)=O
InChIInChI=1S/C17H23N7O2/c1-11-15(16(18)24(22-11)8-9-25)20-13-5-4-12(23-6-2-3-7-23)10-14(13)21-17(19)26/h4-5,10,25H,2-3,6-9H2,1H3,(H4,18,19,21,22,26)/p+1
InChIKeyVXYIWHGPWUJCLJ-UHFFFAOYSA-O
MW358.43 g/mol
LogP0.60
Rot. Bonds5

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

[2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea (PubChem CID 69222052) has the molecular formula C17H24N7O2+ and a molecular weight of 358.43 g/mol. Its IUPAC name is [2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea.

Molecular Properties

Compound Name[2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea
PubChem CID69222052
Molecular FormulaC17H24N7O2+
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name[2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea
SMILESCC1=N[N+](CCO)=C(N)/C1=N\c1ccc(N2CCCC2)cc1NC(N)=O
InChIInChI=1S/C17H23N7O2/c1-11-15(16(18)24(22-11)8-9-25)20-13-5-4-12(23-6-2-3-7-23)10-14(13)21-17(19)26/h4-5,10,25H,2-3,6-9H2,1H3,(H4,18,19,21,22,26)/p+1
InChIKeyVXYIWHGPWUJCLJ-UHFFFAOYSA-O
XLogP0.60
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.60
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-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea?
The IUPAC name of [2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea (CID 69222052) is [2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea.
What is the SMILES notation for [2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea?
The canonical SMILES for [2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea is CC1=N[N+](CCO)=C(N)/C1=N\c1ccc(N2CCCC2)cc1NC(N)=O.
What is the InChIKey of [2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea?
The InChIKey is VXYIWHGPWUJCLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N7O2/c1-11-15(16(18)24(22-11)8-9-25)20-13-5-4-12(23-6-2-3-7-23)10-14(13)21-17(19)26/h4-5,10,25H,2-3,6-9H2,1H3,(H4,18,19,21,22,26)/p+1.
What are the key properties of [2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea?
[2-[[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea has a molecular weight of 358.43 g/mol, XLogP of 0.60, 5 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-methylpyrazol-1-ium-4-ylidene]amino]-5-pyrrolidin-1-ylphenyl]urea is sourced from PubChem (CID 69222052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).