1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid

C15H17F2N5O3 — CID 121366373

IUPAC1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(Cc2cnc(N3CCC(F)(F)C3)nc2)cc1C(=O)O
InChIInChI=1S/C15H17F2N5O3/c1-25-8-12-11(13(23)24)7-22(20-12)6-10-4-18-14(19-5-10)21-3-2-15(16,17)9-21/h4-5,7H,2-3,6,8-9H2,1H3,(H,23,24)
InChIKeyFDFVYWISQFJYHT-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.41
Rot. Bonds6

About 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid

1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 121366373) has the molecular formula C15H17F2N5O3 and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
PubChem CID121366373
Molecular FormulaC15H17F2N5O3
Molecular Weight353.33 g/mol
Exact Mass353.13
IUPAC Name1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(Cc2cnc(N3CCC(F)(F)C3)nc2)cc1C(=O)O
InChIInChI=1S/C15H17F2N5O3/c1-25-8-12-11(13(23)24)7-22(20-12)6-10-4-18-14(19-5-10)21-3-2-15(16,17)9-21/h4-5,7H,2-3,6,8-9H2,1H3,(H,23,24)
InChIKeyFDFVYWISQFJYHT-UHFFFAOYSA-N
XLogP1.41
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid (CID 121366373) is 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid is COCc1nn(Cc2cnc(N3CCC(F)(F)C3)nc2)cc1C(=O)O.
What is the InChIKey of 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is FDFVYWISQFJYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O3/c1-25-8-12-11(13(23)24)7-22(20-12)6-10-4-18-14(19-5-10)21-3-2-15(16,17)9-21/h4-5,7H,2-3,6,8-9H2,1H3,(H,23,24).
What are the key properties of 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 353.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 121366373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).