4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid

C17H15F2N5O2 — CID 56759112

IUPAC4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C17H15F2N5O2/c18-12-2-1-9(5-13(12)19)15-11-8-24(4-3-14(11)21-23-15)7-10-6-20-22-16(10)17(25)26/h1-2,5-6H,3-4,7-8H2,(H,20,22)(H,21,23)(H,25,26)
InChIKeyCLTUGRFSBLZWAH-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.33
Rot. Bonds4

About 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid

4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 56759112) has the molecular formula C17H15F2N5O2 and a molecular weight of 359.34 g/mol. Its IUPAC name is 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID56759112
Molecular FormulaC17H15F2N5O2
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C17H15F2N5O2/c18-12-2-1-9(5-13(12)19)15-11-8-24(4-3-14(11)21-23-15)7-10-6-20-22-16(10)17(25)26/h1-2,5-6H,3-4,7-8H2,(H,20,22)(H,21,23)(H,25,26)
InChIKeyCLTUGRFSBLZWAH-UHFFFAOYSA-N
XLogP2.33
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid (CID 56759112) is 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CN1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is CLTUGRFSBLZWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O2/c18-12-2-1-9(5-13(12)19)15-11-8-24(4-3-14(11)21-23-15)7-10-6-20-22-16(10)17(25)26/h1-2,5-6H,3-4,7-8H2,(H,20,22)(H,21,23)(H,25,26).
What are the key properties of 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 56759112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).