methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate

C16H17ClN4O2 — CID 165179349

IUPACmethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2Cl)c1
InChIInChI=1S/C16H17ClN4O2/c1-23-16(22)13-5-18-21(9-13)8-10-2-3-14(19-15(10)17)20-6-11-4-12(11)7-20/h2-3,5,9,11-12H,4,6-8H2,1H3
InChIKeyBRGDFMNXIJBOTR-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.22
Rot. Bonds4

About methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate

methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 165179349) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID165179349
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Namemethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2Cl)c1
InChIInChI=1S/C16H17ClN4O2/c1-23-16(22)13-5-18-21(9-13)8-10-2-3-14(19-15(10)17)20-6-11-4-12(11)7-20/h2-3,5,9,11-12H,4,6-8H2,1H3
InChIKeyBRGDFMNXIJBOTR-UHFFFAOYSA-N
XLogP2.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156825859
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-cyclopropyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156826518
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 156826513
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-hydroxyethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 156826350
[1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]triazol-4-yl]methanol
CID 166716344
methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 129078741
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methanol
CID 156825866
methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxylate
CID 146392251
ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]methyl]pyrazole-4-carboxylate
CID 129078754
1-[[2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 175835146
1-[[6-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide
CID 146371949
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 165179349) is methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate is COC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2Cl)c1.
What is the InChIKey of methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is BRGDFMNXIJBOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-23-16(22)13-5-18-21(9-13)8-10-2-3-14(19-15(10)17)20-6-11-4-12(11)7-20/h2-3,5,9,11-12H,4,6-8H2,1H3.
What are the key properties of methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate?
methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloro-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 165179349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).