1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid

C14H16N4O4 — CID 170566089

IUPAC1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ncc(C(=O)OC(C)(C)C)cn2)c1C(=O)O
InChIInChI=1S/C14H16N4O4/c1-14(2,3)22-13(21)8-5-15-11(16-6-8)9-7-17-18(4)10(9)12(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyBADUNLVKNSPLEX-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.53
Rot. Bonds3

About 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid

1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid (PubChem CID 170566089) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid
PubChem CID170566089
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ncc(C(=O)OC(C)(C)C)cn2)c1C(=O)O
InChIInChI=1S/C14H16N4O4/c1-14(2,3)22-13(21)8-5-15-11(16-6-8)9-7-17-18(4)10(9)12(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyBADUNLVKNSPLEX-UHFFFAOYSA-N
XLogP1.53
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid (CID 170566089) is 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid is Cn1ncc(-c2ncc(C(=O)OC(C)(C)C)cn2)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The InChIKey is BADUNLVKNSPLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-14(2,3)22-13(21)8-5-15-11(16-6-8)9-7-17-18(4)10(9)12(19)20/h5-7H,1-4H3,(H,19,20).
What are the key properties of 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrimidin-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 170566089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).