N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide

C18H25N6O3+ — CID 69222124

IUPACN-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N2CCC(CO)C2)ccc1/N=C1\C=N[N+](CCO)=C1N
InChIInChI=1S/C18H24N6O3/c1-12(27)21-16-8-14(23-5-4-13(10-23)11-26)2-3-15(16)22-17-9-20-24(6-7-25)18(17)19/h2-3,8-9,13,25-26H,4-7,10-11H2,1H3,(H2,19,20,21,27)/p+1
InChIKeyQMSZVMYVKSOCHC-UHFFFAOYSA-O
MW373.44 g/mol
LogP-0.10
Rot. Bonds6

About N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide

N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide (PubChem CID 69222124) has the molecular formula C18H25N6O3+ and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
PubChem CID69222124
Molecular FormulaC18H25N6O3+
Molecular Weight373.44 g/mol
Exact Mass373.20
IUPAC NameN-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N2CCC(CO)C2)ccc1/N=C1\C=N[N+](CCO)=C1N
InChIInChI=1S/C18H24N6O3/c1-12(27)21-16-8-14(23-5-4-13(10-23)11-26)2-3-15(16)22-17-9-20-24(6-7-25)18(17)19/h2-3,8-9,13,25-26H,4-7,10-11H2,1H3,(H2,19,20,21,27)/p+1
InChIKeyQMSZVMYVKSOCHC-UHFFFAOYSA-O
XLogP-0.10
TPSA126.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide (CID 69222124) is N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cc(N2CCC(CO)C2)ccc1/N=C1\C=N[N+](CCO)=C1N.
What is the InChIKey of N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is QMSZVMYVKSOCHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N6O3/c1-12(27)21-16-8-14(23-5-4-13(10-23)11-26)2-3-15(16)22-17-9-20-24(6-7-25)18(17)19/h2-3,8-9,13,25-26H,4-7,10-11H2,1H3,(H2,19,20,21,27)/p+1.
What are the key properties of N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?
N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 373.44 g/mol, XLogP of -0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-amino-1-(2-hydroxyethyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 69222124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).