(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C20H15Cl2N5O3 — CID 29499389

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C20H15Cl2N5O3/c1-12-17(18(22)27(25-12)10-14-5-2-3-7-15(14)21)20(28)29-11-16-24-19(26-30-16)13-6-4-8-23-9-13/h2-9H,10-11H2,1H3
InChIKeyOVTLEYMBNJIPFJ-UHFFFAOYSA-N
MW444.28 g/mol
LogP4.35
Rot. Bonds6

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 29499389) has the molecular formula C20H15Cl2N5O3 and a molecular weight of 444.28 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID29499389
Molecular FormulaC20H15Cl2N5O3
Molecular Weight444.28 g/mol
Exact Mass443.06
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C20H15Cl2N5O3/c1-12-17(18(22)27(25-12)10-14-5-2-3-7-15(14)21)20(28)29-11-16-24-19(26-30-16)13-6-4-8-23-9-13/h2-9H,10-11H2,1H3
InChIKeyOVTLEYMBNJIPFJ-UHFFFAOYSA-N
XLogP4.35
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-chlorophenyl)propanoate
CID 71900087
(2,4-dichlorophenyl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3389275
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55479239
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-5-sulfamoylbenzoate
CID 55492427
(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3920556
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30179542
N-[(2-chlorophenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521078
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55404317
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995845

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 29499389) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1nc(-c2cccnc2)no1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is OVTLEYMBNJIPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O3/c1-12-17(18(22)27(25-12)10-14-5-2-3-7-15(14)21)20(28)29-11-16-24-19(26-30-16)13-6-4-8-23-9-13/h2-9H,10-11H2,1H3.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 444.28 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 29499389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).