tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate

C21H27ClN4O3 — CID 170396310

IUPACtert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3C[C@@H]4CC[C@]3(N)C4)n2)nc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-20(2,3)29-19(27)15-4-5-16(24-18(15)22)26-9-7-17(25-26)28-12-14-10-13-6-8-21(14,23)11-13/h4-5,7,9,13-14H,6,8,10-12,23H2,1-3H3/t13-,14?,21-/m0/s1
InChIKeyYSAAZIPBHUKHFW-BJAAYSDOSA-N
MW418.93 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate

tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate (PubChem CID 170396310) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
PubChem CID170396310
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Nametert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3C[C@@H]4CC[C@]3(N)C4)n2)nc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-20(2,3)29-19(27)15-4-5-16(24-18(15)22)26-9-7-17(25-26)28-12-14-10-13-6-8-21(14,23)11-13/h4-5,7,9,13-14H,6,8,10-12,23H2,1-3H3/t13-,14?,21-/m0/s1
InChIKeyYSAAZIPBHUKHFW-BJAAYSDOSA-N
XLogP3.77
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
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 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393579
butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 175804253
6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 170396215
ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 139574171
5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 159764695
tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 153351097
tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 170396074
tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane
CID 161165732
2-methyl-6-[3-(spiro[2.2]pentan-2-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 142372549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate (CID 170396310) is tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3C[C@@H]4CC[C@]3(N)C4)n2)nc1Cl.
What is the InChIKey of tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The InChIKey is YSAAZIPBHUKHFW-BJAAYSDOSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-20(2,3)29-19(27)15-4-5-16(24-18(15)22)26-9-7-17(25-26)28-12-14-10-13-6-8-21(14,23)11-13/h4-5,7,9,13-14H,6,8,10-12,23H2,1-3H3/t13-,14?,21-/m0/s1.
What are the key properties of tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate has a molecular weight of 418.93 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 170396310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).