ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride

C23H27Cl2N7O2 — CID 158065703

IUPACethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride
SMILESCCCC(=O)c1cnn(-c2cccnc2)c1.CCN.O=C(Cl)c1c[nH][n+](-c2cccnc2)c1.[Cl-]
InChIInChI=1S/C12H13N3O.C9H6ClN3O.C2H7N.ClH/c1-2-4-12(16)10-7-14-15(9-10)11-5-3-6-13-8-11;10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;1-2-3;/h3,5-9H,2,4H2,1H3;1-6H;2-3H2,1H3;1H
InChIKeyRPXTWLKXUBQVOF-UHFFFAOYSA-N
MW504.42 g/mol
LogP0.28
Rot. Bonds6

About ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride

ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride (PubChem CID 158065703) has the molecular formula C23H27Cl2N7O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride.

Molecular Properties

Compound Nameethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride
PubChem CID158065703
Molecular FormulaC23H27Cl2N7O2
Molecular Weight504.42 g/mol
Exact Mass503.16
IUPAC Nameethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride
SMILESCCCC(=O)c1cnn(-c2cccnc2)c1.CCN.O=C(Cl)c1c[nH][n+](-c2cccnc2)c1.[Cl-]
InChIInChI=1S/C12H13N3O.C9H6ClN3O.C2H7N.ClH/c1-2-4-12(16)10-7-14-15(9-10)11-5-3-6-13-8-11;10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;1-2-3;/h3,5-9H,2,4H2,1H3;1-6H;2-3H2,1H3;1H
InChIKeyRPXTWLKXUBQVOF-UHFFFAOYSA-N
XLogP0.28
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-Trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione;4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one
CID 123490569
5-methyl-2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;2,2,2-trifluoroethanamine;4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride
CID 160406958
5-methyl-2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride
CID 58270505
2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride
CID 58270508
N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-6-(1H-pyrazol-4-yl)pyrazine-2-carboxamide
CID 134450302
1-(3-Chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(dimethylamino)prop-2-en-1-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)ethanone
CID 157584702
5-chloro-1H-pyrazol-4-amine;piperidin-1-yl(pyridin-3-yl)methanone;1H-pyrazol-4-amine
CID 157850844
N-methoxy-N-methyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-(1-pyridin-3-ylpyrazol-4-yl)ethanone
CID 158826133
(E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine
CID 159381440
oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride
CID 159502473
3-bromopyridine;1-(5-chloro-1H-pyrazol-4-yl)propan-2-one;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one
CID 160058389
4-Chloro-1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butan-2-one;3-chloropropanoyl chloride;3-chloro-1-pyridin-3-ylpyrazol-4-amine;hydrochloride
CID 160700720

Frequently Asked Questions

What is the IUPAC name of ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride?
The IUPAC name of ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride (CID 158065703) is ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride.
What is the SMILES notation for ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride?
The canonical SMILES for ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride is CCCC(=O)c1cnn(-c2cccnc2)c1.CCN.O=C(Cl)c1c[nH][n+](-c2cccnc2)c1.[Cl-].
What is the InChIKey of ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride?
The InChIKey is RPXTWLKXUBQVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.C9H6ClN3O.C2H7N.ClH/c1-2-4-12(16)10-7-14-15(9-10)11-5-3-6-13-8-11;10-9(14)7-4-12-13(6-7)8-2-1-3-11-5-8;1-2-3;/h3,5-9H,2,4H2,1H3;1-6H;2-3H2,1H3;1H.
What are the key properties of ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride?
ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride has a molecular weight of 504.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;1-(1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride is sourced from PubChem (CID 158065703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).