methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate

C14H13Cl3N2O2 — CID 63460052

IUPACmethyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(C(C)C)c1Cl
InChIInChI=1S/C14H13Cl3N2O2/c1-7(2)13-11(17)12(14(20)21-3)18-19(13)10-5-4-8(15)6-9(10)16/h4-7H,1-3H3
InChIKeyTYLRCQNVCUXKTE-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.74
Rot. Bonds3

About methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate

methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate (PubChem CID 63460052) has the molecular formula C14H13Cl3N2O2 and a molecular weight of 347.63 g/mol. Its IUPAC name is methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate
PubChem CID63460052
Molecular FormulaC14H13Cl3N2O2
Molecular Weight347.63 g/mol
Exact Mass346.00
IUPAC Namemethyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(C(C)C)c1Cl
InChIInChI=1S/C14H13Cl3N2O2/c1-7(2)13-11(17)12(14(20)21-3)18-19(13)10-5-4-8(15)6-9(10)16/h4-7H,1-3H3
InChIKeyTYLRCQNVCUXKTE-UHFFFAOYSA-N
XLogP4.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 163820829
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
methyl 5-amino-1-(2,4-dichlorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544472
5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole
CID 66020734
methyl 5-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyridine-3-carboxylate
CID 164599702
methyl (2S)-2-[[5-(2-chloropyrrol-1-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoate
CID 171355697
methyl 4-chloro-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)pyrazole-3-carboxylate
CID 10522966
(2R)-2-[[1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 119369877
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
1-(2,4-dichlorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71932377

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate (CID 63460052) is methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(C(C)C)c1Cl.
What is the InChIKey of methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is TYLRCQNVCUXKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O2/c1-7(2)13-11(17)12(14(20)21-3)18-19(13)10-5-4-8(15)6-9(10)16/h4-7H,1-3H3.
What are the key properties of methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate?
methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 347.63 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 63460052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).