3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid

C15H15ClFN3O2 — CID 82588266

IUPAC3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(-c2c(F)cccc2Cl)c2c1CCNC2
InChIInChI=1S/C15H15ClFN3O2/c16-10-2-1-3-11(17)14(10)15-9-8-18-6-4-12(9)20(19-15)7-5-13(21)22/h1-3,18H,4-8H2,(H,21,22)
InChIKeyVMEXXSVOSZAMBF-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.46
Rot. Bonds4

About 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid

3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid (PubChem CID 82588266) has the molecular formula C15H15ClFN3O2 and a molecular weight of 323.75 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
PubChem CID82588266
Molecular FormulaC15H15ClFN3O2
Molecular Weight323.75 g/mol
Exact Mass323.08
IUPAC Name3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(-c2c(F)cccc2Cl)c2c1CCNC2
InChIInChI=1S/C15H15ClFN3O2/c16-10-2-1-3-11(17)14(10)15-9-8-18-6-4-12(9)20(19-15)7-5-13(21)22/h1-3,18H,4-8H2,(H,21,22)
InChIKeyVMEXXSVOSZAMBF-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid
CID 59752652
3-(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propanamide
CID 82587369
ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate
CID 110459120
3-(3-fluorophenyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587747
1-(3-chloro-2-methylphenyl)-3-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110459079
4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoic acid
CID 110458993
3-[3-(3,4-difluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-N,N-dimethylpropan-1-amine
CID 82588051
1-[(4-chlorophenyl)methyl]-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587515
3-[3-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide
CID 82588181
3-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587820
2-(3-anilino-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)acetic acid
CID 82587653
1-(2,6-difluorophenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586494

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid (CID 82588266) is 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid is O=C(O)CCn1nc(-c2c(F)cccc2Cl)c2c1CCNC2.
What is the InChIKey of 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The InChIKey is VMEXXSVOSZAMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2/c16-10-2-1-3-11(17)14(10)15-9-8-18-6-4-12(9)20(19-15)7-5-13(21)22/h1-3,18H,4-8H2,(H,21,22).
What are the key properties of 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid has a molecular weight of 323.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 82588266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).