N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide

C18H17N7O4 — CID 121168722

IUPACN-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CN(c2cc(-n3cccn3)ncn2)C1
InChIInChI=1S/C18H17N7O4/c1-29-15-4-3-13(25(27)28)7-14(15)22-18(26)12-9-23(10-12)16-8-17(20-11-19-16)24-6-2-5-21-24/h2-8,11-12H,9-10H2,1H3,(H,22,26)
InChIKeyPXGGOUGREPRPPU-UHFFFAOYSA-N
MW395.38 g/mol
LogP1.65
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide

N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide (PubChem CID 121168722) has the molecular formula C18H17N7O4 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
PubChem CID121168722
Molecular FormulaC18H17N7O4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC NameN-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CN(c2cc(-n3cccn3)ncn2)C1
InChIInChI=1S/C18H17N7O4/c1-29-15-4-3-13(25(27)28)7-14(15)22-18(26)12-9-23(10-12)16-8-17(20-11-19-16)24-6-2-5-21-24/h2-8,11-12H,9-10H2,1H3,(H,22,26)
InChIKeyPXGGOUGREPRPPU-UHFFFAOYSA-N
XLogP1.65
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520509
N-(1,2-oxazol-3-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168746
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
N-(2-methoxy-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118520
N-(2-methoxy-5-nitrophenyl)-1-phenylpiperidine-4-carboxamide
CID 17152327
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide
CID 90514827
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168682
N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514403
N-(3,5-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520586
N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 119101017
N-[(1R,2S)-2-methylcyclohexyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 124892017

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide (CID 121168722) is N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C1CN(c2cc(-n3cccn3)ncn2)C1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide?
The InChIKey is PXGGOUGREPRPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4/c1-29-15-4-3-13(25(27)28)7-14(15)22-18(26)12-9-23(10-12)16-8-17(20-11-19-16)24-6-2-5-21-24/h2-8,11-12H,9-10H2,1H3,(H,22,26).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide?
N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide has a molecular weight of 395.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide is sourced from PubChem (CID 121168722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).