6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid

C17H18ClN3O3 — CID 170396215

IUPAC6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(OCC3C[C@H]4CC[C@H]3C4)n2)nc1Cl
InChIInChI=1S/C17H18ClN3O3/c18-16-13(17(22)23)3-4-14(19-16)21-6-5-15(20-21)24-9-12-8-10-1-2-11(12)7-10/h3-6,10-12H,1-2,7-9H2,(H,22,23)/t10-,11-,12?/m0/s1
InChIKeyYDJDKQYMDHJYOP-NDQFZYFBSA-N
MW347.80 g/mol
LogP3.43
Rot. Bonds5

About 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid

6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid (PubChem CID 170396215) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
PubChem CID170396215
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(OCC3C[C@H]4CC[C@H]3C4)n2)nc1Cl
InChIInChI=1S/C17H18ClN3O3/c18-16-13(17(22)23)3-4-14(19-16)21-6-5-15(20-21)24-9-12-8-10-1-2-11(12)7-10/h3-6,10-12H,1-2,7-9H2,(H,22,23)/t10-,11-,12?/m0/s1
InChIKeyYDJDKQYMDHJYOP-NDQFZYFBSA-N
XLogP3.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396213
6-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 134587269
6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 140877261
6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 142372556
2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylic acid
CID 134393633
2-chloro-6-[3-[[(2S,4S)-3-fluoro-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 155187814
2-chloro-6-(3-methoxypyrazol-1-yl)pyridine-3-carboxylic acid;prop-1-ene
CID 142372540
5-(2-bicyclo[2.2.1]heptanylmethoxy)-2-chlorobenzoic acid
CID 106500780
tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396310
2-(2-bicyclo[2.2.1]heptanylmethoxy)-4-fluorobenzoic acid
CID 107014523
CID 158070597
CID 158070597
(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 176854930

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid (CID 170396215) is 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid is O=C(O)c1ccc(-n2ccc(OCC3C[C@H]4CC[C@H]3C4)n2)nc1Cl.
What is the InChIKey of 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid?
The InChIKey is YDJDKQYMDHJYOP-NDQFZYFBSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-16-13(17(22)23)3-4-14(19-16)21-6-5-15(20-21)24-9-12-8-10-1-2-11(12)7-10/h3-6,10-12H,1-2,7-9H2,(H,22,23)/t10-,11-,12?/m0/s1.
What are the key properties of 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid?
6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 170396215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).