N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide

C17H16ClN4O+ — CID 5069932

IUPACN-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide
SMILESC[n+]1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)[nH]1
InChIInChI=1S/C17H15ClN4O/c1-21-12-14(18)16(20-21)17(23)22(15-9-5-6-10-19-15)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3/p+1
InChIKeyDJUUSTPWDZKXEF-UHFFFAOYSA-O
MW327.80 g/mol
LogP2.73
Rot. Bonds4

About N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide

N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide (PubChem CID 5069932) has the molecular formula C17H16ClN4O+ and a molecular weight of 327.80 g/mol. Its IUPAC name is N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide
PubChem CID5069932
Molecular FormulaC17H16ClN4O+
Molecular Weight327.80 g/mol
Exact Mass327.10
IUPAC NameN-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide
SMILESC[n+]1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)[nH]1
InChIInChI=1S/C17H15ClN4O/c1-21-12-14(18)16(20-21)17(23)22(15-9-5-6-10-19-15)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3/p+1
InChIKeyDJUUSTPWDZKXEF-UHFFFAOYSA-O
XLogP2.73
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-pyridin-2-ylbenzamide
CID 13304853
N-benzyl-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide
CID 748517
N-benzyl-2-methoxy-N-pyridin-2-ylacetamide
CID 798237
N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide
CID 139583072
N-benzyl-2,4-dimethyl-N-pyridin-2-ylpyrimidine-5-carboxamide
CID 84596527
N-[(4-tert-butylphenyl)methyl]-2,4-dichloro-N-pyridin-2-ylbenzamide
CID 139583068
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-pyridin-2-ylbenzamide
CID 35573441
methyl 6-[(3-chlorophenyl)methyl-pyridin-2-ylcarbamoyl]pyridine-3-carboxylate
CID 175092526
4-chloro-N-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbenzamide
CID 35577356
N-benzyl-6-ethoxy-N-pyridin-2-ylpyrimidine-4-carboxamide
CID 121167614
ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954525
N-benzyl-3,5,6-trimethyl-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 18830949

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide?
The IUPAC name of N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide (CID 5069932) is N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide.
What is the SMILES notation for N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide?
The canonical SMILES for N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide is C[n+]1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)[nH]1.
What is the InChIKey of N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide?
The InChIKey is DJUUSTPWDZKXEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15ClN4O/c1-21-12-14(18)16(20-21)17(23)22(15-9-5-6-10-19-15)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3/p+1.
What are the key properties of N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide?
N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide has a molecular weight of 327.80 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide is sourced from PubChem (CID 5069932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).