2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid

C10H9ClN4O2 — CID 166099431

IUPAC2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)cc1-c1ccnc(Cl)n1
InChIInChI=1S/C10H9ClN4O2/c1-6-7(4-15(14-6)5-9(16)17)8-2-3-12-10(11)13-8/h2-4H,5H2,1H3,(H,16,17)
InChIKeyMDNAQGYJTNUBII-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.39
Rot. Bonds3

About 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid

2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid (PubChem CID 166099431) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid
PubChem CID166099431
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)cc1-c1ccnc(Cl)n1
InChIInChI=1S/C10H9ClN4O2/c1-6-7(4-15(14-6)5-9(16)17)8-2-3-12-10(11)13-8/h2-4H,5H2,1H3,(H,16,17)
InChIKeyMDNAQGYJTNUBII-UHFFFAOYSA-N
XLogP1.39
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]acetic acid
CID 19621295
2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid
CID 19621337
1-[2-(2-chloropyrimidin-4-yl)phenyl]ethanone
CID 24901838
2-(3-chloro-1,2,4-triazol-1-yl)acetic acid
CID 91640997
2-[4-(2-chloropyrimidin-4-yl)-1-methylindol-6-yl]acetic acid
CID 130205810
2-[4-(2-chloropyrimidin-4-yl)-1H-indol-3-yl]acetic acid
CID 87581471
3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid
CID 87689952
N-[4-(2-chloropyrimidin-4-yl)-3-methylphenyl]acetamide;ethane
CID 145490179
(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 143753883
2-(3-chloro-2-methyl-4-pyridinyl)acetic acid
CID 126972308
2-(3-iodo-4-methylpyrazol-1-yl)acetic acid
CID 79787345
4-(1-benzyl-3-methylpyrazol-4-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 10292620

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid (CID 166099431) is 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)cc1-c1ccnc(Cl)n1.
What is the InChIKey of 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid?
The InChIKey is MDNAQGYJTNUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c1-6-7(4-15(14-6)5-9(16)17)8-2-3-12-10(11)13-8/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid?
2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid has a molecular weight of 252.66 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 166099431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).