1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide

C16H14N4O2 — CID 75532259

IUPAC1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1cccc[n+]1[O-]
InChIInChI=1S/C16H14N4O2/c21-16(15-7-1-2-10-20(15)22)18-14-6-3-5-13(11-14)12-19-9-4-8-17-19/h1-11H,12H2,(H,18,21)
InChIKeyKZBYLSKSRNMRHX-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.82
Rot. Bonds4

About 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide

1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide (PubChem CID 75532259) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide
PubChem CID75532259
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1cccc[n+]1[O-]
InChIInChI=1S/C16H14N4O2/c21-16(15-7-1-2-10-20(15)22)18-14-6-3-5-13(11-14)12-19-9-4-8-17-19/h1-11H,12H2,(H,18,21)
InChIKeyKZBYLSKSRNMRHX-UHFFFAOYSA-N
XLogP1.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 43697329
N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440185
3,5-dimethoxy-4-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39695125
1-(difluoromethyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 19268564
5-(phenylcarbamoylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 78861256
5-(4-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 17022145
2-methyl-2-(methylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 62836036
3-(4-bromopyrazol-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 19561765
N-[3-(pyrazol-1-ylmethyl)phenyl]-2,1,3-benzothiadiazole-4-carboxamide
CID 42545419
1-[(3-hydroxybenzoyl)amino]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 75400123
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51102569

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide (CID 75532259) is 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide is O=C(Nc1cccc(Cn2cccn2)c1)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide?
The InChIKey is KZBYLSKSRNMRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-16(15-7-1-2-10-20(15)22)18-14-6-3-5-13(11-14)12-19-9-4-8-17-19/h1-11H,12H2,(H,18,21).
What are the key properties of 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide?
1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide has a molecular weight of 294.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75532259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).