(4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C21H18ClN5O2 — CID 55443706

IUPAC(4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3ccc(-n4cccn4)cc3)n2)n1
InChIInChI=1S/C21H18ClN5O2/c1-14-12-15(2)27(25-14)19-9-8-18(22)20(24-19)21(28)29-13-16-4-6-17(7-5-16)26-11-3-10-23-26/h3-12H,13H2,1-2H3
InChIKeyAXFHYYHIRIBCCF-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.08
Rot. Bonds5

About (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

(4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55443706) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55443706
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3ccc(-n4cccn4)cc3)n2)n1
InChIInChI=1S/C21H18ClN5O2/c1-14-12-15(2)27(25-14)19-9-8-18(22)20(24-19)21(28)29-13-16-4-6-17(7-5-16)26-11-3-10-23-26/h3-12H,13H2,1-2H3
InChIKeyAXFHYYHIRIBCCF-UHFFFAOYSA-N
XLogP4.08
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
(3-methylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305390
(2,3-difluorophenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55443612
(3,3-dimethyl-2-oxobutyl) 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305470
[2-(diethylamino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305342
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55551681
(2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55458359
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305271
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55469714
ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55305226
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
3-pyrrolidin-1-ylpropyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 99799848

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55443706) is (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3ccc(-n4cccn4)cc3)n2)n1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is AXFHYYHIRIBCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-14-12-15(2)27(25-14)19-9-8-18(22)20(24-19)21(28)29-13-16-4-6-17(7-5-16)26-11-3-10-23-26/h3-12H,13H2,1-2H3.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
(4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 407.86 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55443706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).