N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid

C29H25ClN10O4 — CID 158663377

IUPACN,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCN(C)C(=O)c1cnn(-c2cccnc2)c1.O=C(Cl)c1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C11H12N4O.C9H6ClN3O.C9H7N3O2/c1-14(2)11(16)9-6-13-15(8-9)10-4-3-5-12-7-10;10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h3-8H,1-2H3;1-6H;1-6H,(H,13,14)
InChIKeyIDAPZJURAKBUNI-UHFFFAOYSA-N
MW613.04 g/mol
LogP3.58
Rot. Bonds6

About N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid

N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 158663377) has the molecular formula C29H25ClN10O4 and a molecular weight of 613.04 g/mol. Its IUPAC name is N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID158663377
Molecular FormulaC29H25ClN10O4
Molecular Weight613.04 g/mol
Exact Mass612.17
IUPAC NameN,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCN(C)C(=O)c1cnn(-c2cccnc2)c1.O=C(Cl)c1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C11H12N4O.C9H6ClN3O.C9H7N3O2/c1-14(2)11(16)9-6-13-15(8-9)10-4-3-5-12-7-10;10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h3-8H,1-2H3;1-6H;1-6H,(H,13,14)
InChIKeyIDAPZJURAKBUNI-UHFFFAOYSA-N
XLogP3.58
TPSA166.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.04
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid
CID 158628955
oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride
CID 159502473
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160719929
1-Pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160900879
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 161022137
N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 161405944

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid (CID 158663377) is N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid is CN(C)C(=O)c1cnn(-c2cccnc2)c1.O=C(Cl)c1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1.
What is the InChIKey of N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is IDAPZJURAKBUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O.C9H6ClN3O.C9H7N3O2/c1-14(2)11(16)9-6-13-15(8-9)10-4-3-5-12-7-10;10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h3-8H,1-2H3;1-6H;1-6H,(H,13,14).
What are the key properties of N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid?
N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 613.04 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 158663377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).