1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid

C15H10Cl2N4O3 — CID 177378318

IUPAC1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncc(OCc3ccc(Cl)c(Cl)c3)cn2)c1
InChIInChI=1S/C15H10Cl2N4O3/c16-12-2-1-9(3-13(12)17)8-24-11-5-18-15(19-6-11)21-7-10(4-20-21)14(22)23/h1-7H,8H2,(H,22,23)
InChIKeyGWNKLWBOCYLZEB-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.25
Rot. Bonds5

About 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid

1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 177378318) has the molecular formula C15H10Cl2N4O3 and a molecular weight of 365.18 g/mol. Its IUPAC name is 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid
PubChem CID177378318
Molecular FormulaC15H10Cl2N4O3
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC Name1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncc(OCc3ccc(Cl)c(Cl)c3)cn2)c1
InChIInChI=1S/C15H10Cl2N4O3/c16-12-2-1-9(3-13(12)17)8-24-11-5-18-15(19-6-11)21-7-10(4-20-21)14(22)23/h1-7H,8H2,(H,22,23)
InChIKeyGWNKLWBOCYLZEB-UHFFFAOYSA-N
XLogP3.25
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
3-[(3,4-dichlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311939
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 8815161
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
5-[(4-chloro-3-fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 107881627
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957
2-(4-chlorophenoxy)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
CID 2801382
2-(4-aminopyrazol-1-yl)pyrimidine-5-carboxylic acid
CID 84778179
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
1-quinazolin-2-ylpyrazole-4-carboxylic acid
CID 114789671

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid (CID 177378318) is 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ncc(OCc3ccc(Cl)c(Cl)c3)cn2)c1.
What is the InChIKey of 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is GWNKLWBOCYLZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O3/c16-12-2-1-9(3-13(12)17)8-24-11-5-18-15(19-6-11)21-7-10(4-20-21)14(22)23/h1-7H,8H2,(H,22,23).
What are the key properties of 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 365.18 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 177378318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).