1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

C15H17F2N5O2 — CID 19616688

IUPAC1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(C)cc1-c1cc(C(F)F)nc(N2CCCC2C(=O)O)n1
InChIInChI=1S/C15H17F2N5O2/c1-8-9(7-21(2)20-8)10-6-11(13(16)17)19-15(18-10)22-5-3-4-12(22)14(23)24/h6-7,12-13H,3-5H2,1-2H3,(H,23,24)
InChIKeyMLHYDXSRXJUEOT-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.18
Rot. Bonds4

About 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 19616688) has the molecular formula C15H17F2N5O2 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID19616688
Molecular FormulaC15H17F2N5O2
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(C)cc1-c1cc(C(F)F)nc(N2CCCC2C(=O)O)n1
InChIInChI=1S/C15H17F2N5O2/c1-8-9(7-21(2)20-8)10-6-11(13(16)17)19-15(18-10)22-5-3-4-12(22)14(23)24/h6-7,12-13H,3-5H2,1-2H3,(H,23,24)
InChIKeyMLHYDXSRXJUEOT-UHFFFAOYSA-N
XLogP2.18
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (CID 19616688) is 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is Cc1nn(C)cc1-c1cc(C(F)F)nc(N2CCCC2C(=O)O)n1.
What is the InChIKey of 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is MLHYDXSRXJUEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2/c1-8-9(7-21(2)20-8)10-6-11(13(16)17)19-15(18-10)22-5-3-4-12(22)14(23)24/h6-7,12-13H,3-5H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 337.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19616688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).