methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate

C16H15ClN4O3 — CID 161356016

IUPACmethyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnn(-c3c(C)c(=O)[nH]n3C)c2)ccc1Cl
InChIInChI=1S/C16H15ClN4O3/c1-9-14(22)19-20(2)15(9)21-8-11(7-18-21)10-4-5-13(17)12(6-10)16(23)24-3/h4-8H,1-3H3,(H,19,22)
InChIKeyVOOBFCHSAYAJAZ-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate

methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate (PubChem CID 161356016) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate
PubChem CID161356016
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Namemethyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnn(-c3c(C)c(=O)[nH]n3C)c2)ccc1Cl
InChIInChI=1S/C16H15ClN4O3/c1-9-14(22)19-20(2)15(9)21-8-11(7-18-21)10-4-5-13(17)12(6-10)16(23)24-3/h4-8H,1-3H3,(H,19,22)
InChIKeyVOOBFCHSAYAJAZ-UHFFFAOYSA-N
XLogP2.31
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
CID 118070130
2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate
CID 157133162
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677
methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate
CID 58818175
methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate
CID 158275466
methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate
CID 158499992
methyl 2-chloro-5-(4-iodopyrazol-1-yl)benzoate
CID 122555187
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
CID 167496125
methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
CID 67223256
5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate (CID 161356016) is methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate is COC(=O)c1cc(-c2cnn(-c3c(C)c(=O)[nH]n3C)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate?
The InChIKey is VOOBFCHSAYAJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-9-14(22)19-20(2)15(9)21-8-11(7-18-21)10-4-5-13(17)12(6-10)16(23)24-3/h4-8H,1-3H3,(H,19,22).
What are the key properties of methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate?
methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate has a molecular weight of 346.77 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-(2,4-dimethyl-5-oxo-1H-pyrazol-3-yl)pyrazol-4-yl]benzoate is sourced from PubChem (CID 161356016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).