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

C16H16ClN3O3 — CID 142372556

IUPAC6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(OC3C[C@@H]4CC[C@H]3C4)n2)nc1Cl
InChIInChI=1S/C16H16ClN3O3/c17-15-11(16(21)22)3-4-13(18-15)20-6-5-14(19-20)23-12-8-9-1-2-10(12)7-9/h3-6,9-10,12H,1-2,7-8H2,(H,21,22)/t9-,10+,12?/m1/s1
InChIKeyHFYHKQLBCQDZSJ-WFCWDVHWSA-N
MW333.78 g/mol
LogP3.19
Rot. Bonds4

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

6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid (PubChem CID 142372556) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
PubChem CID142372556
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(OC3C[C@@H]4CC[C@H]3C4)n2)nc1Cl
InChIInChI=1S/C16H16ClN3O3/c17-15-11(16(21)22)3-4-13(18-15)20-6-5-14(19-20)23-12-8-9-1-2-10(12)7-9/h3-6,9-10,12H,1-2,7-8H2,(H,21,22)/t9-,10+,12?/m1/s1
InChIKeyHFYHKQLBCQDZSJ-WFCWDVHWSA-N
XLogP3.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.19
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

6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 140877261
6-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 134587269
6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 170396215
2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylic acid
CID 134393633
(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
CID 158070598
CID 158070598
CID 158070597
CID 158070597
tert-butyl 2-chloro-6-[3-[(1R,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2-chloro-6-[3-[(1S,2S)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-[(1R,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid;2-chloro-6-[3-[(1S,2S)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 157497718
tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396213
2-chloro-6-(3-methoxypyrazol-1-yl)pyridine-3-carboxylic acid;prop-1-ene
CID 142372540
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
N-(benzenesulfonyl)-2-chloro-6-[3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide
CID 134393536

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid (CID 142372556) is 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid is O=C(O)c1ccc(-n2ccc(OC3C[C@@H]4CC[C@H]3C4)n2)nc1Cl.
What is the InChIKey of 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid?
The InChIKey is HFYHKQLBCQDZSJ-WFCWDVHWSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-15-11(16(21)22)3-4-13(18-15)20-6-5-14(19-20)23-12-8-9-1-2-10(12)7-9/h3-6,9-10,12H,1-2,7-8H2,(H,21,22)/t9-,10+,12?/m1/s1.
What are the key properties of 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid?
6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid has a molecular weight of 333.78 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 142372556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).