methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate

C23H22N4O4 — CID 142526877

IUPACmethyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C#CCOc2ccc(-c3ccnn3C3CCCCO3)nc2)c1
InChIInChI=1S/C23H22N4O4/c1-29-23(28)17-9-11-24-18(15-17)5-4-14-30-19-7-8-20(25-16-19)21-10-12-26-27(21)22-6-2-3-13-31-22/h7-12,15-16,22H,2-3,6,13-14H2,1H3
InChIKeyJZMXJJWMWFFHAC-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.26
Rot. Bonds5

About methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate

methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate (PubChem CID 142526877) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate
PubChem CID142526877
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namemethyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C#CCOc2ccc(-c3ccnn3C3CCCCO3)nc2)c1
InChIInChI=1S/C23H22N4O4/c1-29-23(28)17-9-11-24-18(15-17)5-4-14-30-19-7-8-20(25-16-19)21-10-12-26-27(21)22-6-2-3-13-31-22/h7-12,15-16,22H,2-3,6,13-14H2,1H3
InChIKeyJZMXJJWMWFFHAC-UHFFFAOYSA-N
XLogP3.26
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate with MolForge

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Related Compounds

5-ethoxy-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine
CID 130360539
methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]acetate
CID 142527037
4-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]butan-1-amine
CID 142526707
2-methyl-5-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenol
CID 142526925
N-methylsulfonyl-6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]hexanamide
CID 142526681
N-methyl-N-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]cyclobutyl]acetamide
CID 137364349
5-[(3-bromophenyl)methoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine
CID 130360847
ethyl 2-methyl-2-[7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptoxy]propanoate
CID 142527020
4-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]benzaldehyde
CID 142526728
bis[3-carbamoyl-7-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]heptan-2-yl] carbonate
CID 146658429
3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one
CID 130360188
ethyl 1-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]piperidine-4-carboxylate
CID 142526883

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate (CID 142526877) is methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate is COC(=O)c1ccnc(C#CCOc2ccc(-c3ccnn3C3CCCCO3)nc2)c1.
What is the InChIKey of methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate?
The InChIKey is JZMXJJWMWFFHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-29-23(28)17-9-11-24-18(15-17)5-4-14-30-19-7-8-20(25-16-19)21-10-12-26-27(21)22-6-2-3-13-31-22/h7-12,15-16,22H,2-3,6,13-14H2,1H3.
What are the key properties of methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate?
methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxy]prop-1-ynyl]pyridine-4-carboxylate is sourced from PubChem (CID 142526877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).