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

C18H25N6O2+ — CID 69222165

IUPACN-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
SMILESCC[N+]1=C(N)/C(=N\c2ccc(N3CCC(CO)C3)cc2NC(C)=O)C=N1
InChIInChI=1S/C18H24N6O2/c1-3-24-18(19)17(9-20-24)22-15-5-4-14(8-16(15)21-12(2)26)23-7-6-13(10-23)11-25/h4-5,8-9,13,25H,3,6-7,10-11H2,1-2H3,(H2,19,20,21,26)/p+1
InChIKeyGWSXXHYGTHXYCB-UHFFFAOYSA-O
MW357.44 g/mol
LogP0.93
Rot. Bonds5

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

N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide (PubChem CID 69222165) has the molecular formula C18H25N6O2+ and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
PubChem CID69222165
Molecular FormulaC18H25N6O2+
Molecular Weight357.44 g/mol
Exact Mass357.20
IUPAC NameN-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
SMILESCC[N+]1=C(N)/C(=N\c2ccc(N3CCC(CO)C3)cc2NC(C)=O)C=N1
InChIInChI=1S/C18H24N6O2/c1-3-24-18(19)17(9-20-24)22-15-5-4-14(8-16(15)21-12(2)26)23-7-6-13(10-23)11-25/h4-5,8-9,13,25H,3,6-7,10-11H2,1-2H3,(H2,19,20,21,26)/p+1
InChIKeyGWSXXHYGTHXYCB-UHFFFAOYSA-O
XLogP0.93
TPSA106.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 50.93
H-Bond Donors ≤ 53
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 N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide (CID 69222165) is N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide is CC[N+]1=C(N)/C(=N\c2ccc(N3CCC(CO)C3)cc2NC(C)=O)C=N1.
What is the InChIKey of N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is GWSXXHYGTHXYCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N6O2/c1-3-24-18(19)17(9-20-24)22-15-5-4-14(8-16(15)21-12(2)26)23-7-6-13(10-23)11-25/h4-5,8-9,13,25H,3,6-7,10-11H2,1-2H3,(H2,19,20,21,26)/p+1.
What are the key properties of N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?
N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 69222165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).