ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate

C19H20Cl2N4O2 — CID 118175253

IUPACethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1CN1CCC(C#N)CC1
InChIInChI=1S/C19H20Cl2N4O2/c1-2-27-19(26)18-14(11-24-7-5-13(10-22)6-8-24)12-25(23-18)15-3-4-16(20)17(21)9-15/h3-4,9,12-13H,2,5-8,11H2,1H3
InChIKeyZQBKMQIPLOWQQA-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.09
Rot. Bonds5

About ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate

ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate (PubChem CID 118175253) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate
PubChem CID118175253
Molecular FormulaC19H20Cl2N4O2
Molecular Weight407.30 g/mol
Exact Mass406.10
IUPAC Nameethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1CN1CCC(C#N)CC1
InChIInChI=1S/C19H20Cl2N4O2/c1-2-27-19(26)18-14(11-24-7-5-13(10-22)6-8-24)12-25(23-18)15-3-4-16(20)17(21)9-15/h3-4,9,12-13H,2,5-8,11H2,1H3
InChIKeyZQBKMQIPLOWQQA-UHFFFAOYSA-N
XLogP4.09
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxylate
CID 24822410
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
CID 49064702
ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
CID 69038701
1-[2-(3,4-dichlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39420280
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
CID 705920
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721
ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 71743488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate (CID 118175253) is ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1CN1CCC(C#N)CC1.
What is the InChIKey of ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The InChIKey is ZQBKMQIPLOWQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2/c1-2-27-19(26)18-14(11-24-7-5-13(10-22)6-8-24)12-25(23-18)15-3-4-16(20)17(21)9-15/h3-4,9,12-13H,2,5-8,11H2,1H3.
What are the key properties of ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate has a molecular weight of 407.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118175253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).