N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide

C23H27N6O2+ — CID 69222140

IUPACN-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N2CCC(CO)CC2)ccc1/N=C1\C=N[N+](c2ccccc2)=C1N
InChIInChI=1S/C23H26N6O2/c1-16(31)26-21-13-19(28-11-9-17(15-30)10-12-28)7-8-20(21)27-22-14-25-29(23(22)24)18-5-3-2-4-6-18/h2-8,13-14,17,30H,9-12,15H2,1H3,(H2,24,25,26,31)/p+1
InChIKeyQCGBYXBVZFBOEM-UHFFFAOYSA-O
MW419.51 g/mol
LogP2.63
Rot. Bonds5

About N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide

N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide (PubChem CID 69222140) has the molecular formula C23H27N6O2+ and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide
PubChem CID69222140
Molecular FormulaC23H27N6O2+
Molecular Weight419.51 g/mol
Exact Mass419.22
IUPAC NameN-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N2CCC(CO)CC2)ccc1/N=C1\C=N[N+](c2ccccc2)=C1N
InChIInChI=1S/C23H26N6O2/c1-16(31)26-21-13-19(28-11-9-17(15-30)10-12-28)7-8-20(21)27-22-14-25-29(23(22)24)18-5-3-2-4-6-18/h2-8,13-14,17,30H,9-12,15H2,1H3,(H2,24,25,26,31)/p+1
InChIKeyQCGBYXBVZFBOEM-UHFFFAOYSA-O
XLogP2.63
TPSA106.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.63
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-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide (CID 69222140) is N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide is CC(=O)Nc1cc(N2CCC(CO)CC2)ccc1/N=C1\C=N[N+](c2ccccc2)=C1N.
What is the InChIKey of N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide?
The InChIKey is QCGBYXBVZFBOEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N6O2/c1-16(31)26-21-13-19(28-11-9-17(15-30)10-12-28)7-8-20(21)27-22-14-25-29(23(22)24)18-5-3-2-4-6-18/h2-8,13-14,17,30H,9-12,15H2,1H3,(H2,24,25,26,31)/p+1.
What are the key properties of N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide?
N-[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 2.63, 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-phenylpyrazol-1-ium-4-ylidene)amino]-5-[4-(hydroxymethyl)piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 69222140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).