N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide

C21H22N4O2 — CID 91629823

IUPACN-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide
SMILESO=C(NC(c1cccnc1)C1CCOCC1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C21H22N4O2/c26-21(17-4-1-6-19(14-17)25-11-3-10-23-25)24-20(16-7-12-27-13-8-16)18-5-2-9-22-15-18/h1-6,9-11,14-16,20H,7-8,12-13H2,(H,24,26)
InChIKeyWDBKYVMIHCJTLU-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.16
Rot. Bonds5

About N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide

N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide (PubChem CID 91629823) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide
PubChem CID91629823
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide
SMILESO=C(NC(c1cccnc1)C1CCOCC1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C21H22N4O2/c26-21(17-4-1-6-19(14-17)25-11-3-10-23-25)24-20(16-7-12-27-13-8-16)18-5-2-9-22-15-18/h1-6,9-11,14-16,20H,7-8,12-13H2,(H,24,26)
InChIKeyWDBKYVMIHCJTLU-UHFFFAOYSA-N
XLogP3.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 91629864
3-fluoro-4-methoxy-N-[oxan-4-yl(pyridin-3-yl)methyl]benzamide
CID 91629820
N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 100701151
N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]pyrazine-2-carboxamide
CID 100699381
2-bromo-N-[oxan-4-yl(pyridin-3-yl)methyl]benzamide
CID 91629797
1-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 91629784
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 50952833
N-[(3-hydroxycyclobutyl)-thiophen-2-ylmethyl]-3-pyrazol-1-ylbenzamide
CID 91762894
2-benzylsulfanyl-N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]acetamide
CID 100699932
2-benzylsulfanyl-N-[oxan-4-yl(pyridin-3-yl)methyl]acetamide
CID 91629752
6-bromo-2-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]indazole-3-carboxamide
CID 91629779
(E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide
CID 100699545

Frequently Asked Questions

What is the IUPAC name of N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide (CID 91629823) is N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide is O=C(NC(c1cccnc1)C1CCOCC1)c1cccc(-n2cccn2)c1.
What is the InChIKey of N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide?
The InChIKey is WDBKYVMIHCJTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(17-4-1-6-19(14-17)25-11-3-10-23-25)24-20(16-7-12-27-13-8-16)18-5-2-9-22-15-18/h1-6,9-11,14-16,20H,7-8,12-13H2,(H,24,26).
What are the key properties of N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide?
N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide has a molecular weight of 362.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 91629823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).