N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide

C18H25N6O+ — CID 69225226

IUPACN-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide
SMILESCC[N+]1=C(N)/C(=N\c2ccc(N3CCCCC3)cc2NC(C)=O)C=N1
InChIInChI=1S/C18H24N6O/c1-3-24-18(19)17(12-20-24)22-15-8-7-14(11-16(15)21-13(2)25)23-9-5-4-6-10-23/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,19,20,21,25)/p+1
InChIKeyGTOHGIQJHWVIKM-UHFFFAOYSA-O
MW341.44 g/mol
LogP2.10
Rot. Bonds4

About N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide

N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide (PubChem CID 69225226) has the molecular formula C18H25N6O+ and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide
PubChem CID69225226
Molecular FormulaC18H25N6O+
Molecular Weight341.44 g/mol
Exact Mass341.21
IUPAC NameN-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide
SMILESCC[N+]1=C(N)/C(=N\c2ccc(N3CCCCC3)cc2NC(C)=O)C=N1
InChIInChI=1S/C18H24N6O/c1-3-24-18(19)17(12-20-24)22-15-8-7-14(11-16(15)21-13(2)25)23-9-5-4-6-10-23/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,19,20,21,25)/p+1
InChIKeyGTOHGIQJHWVIKM-UHFFFAOYSA-O
XLogP2.10
TPSA86.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-piperidin-1-ylphenyl]acetamide?
The IUPAC name of N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide (CID 69225226) is N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide.
What is the SMILES notation for N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide?
The canonical SMILES for N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide is CC[N+]1=C(N)/C(=N\c2ccc(N3CCCCC3)cc2NC(C)=O)C=N1.
What is the InChIKey of N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide?
The InChIKey is GTOHGIQJHWVIKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N6O/c1-3-24-18(19)17(12-20-24)22-15-8-7-14(11-16(15)21-13(2)25)23-9-5-4-6-10-23/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,19,20,21,25)/p+1.
What are the key properties of N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide?
N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide has a molecular weight of 341.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide is sourced from PubChem (CID 69225226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).