1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide

C20H21N7O3 — CID 121169009

IUPAC1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)Nc4c(C)cccc4[N+](=O)[O-])C3)ncn2)n1
InChIInChI=1S/C20H21N7O3/c1-12-5-4-6-16(27(29)30)19(12)23-20(28)15-9-25(10-15)17-8-18(22-11-21-17)26-14(3)7-13(2)24-26/h4-8,11,15H,9-10H2,1-3H3,(H,23,28)
InChIKeyHIYZRLDOJSBAMW-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.57
Rot. Bonds5

About 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide

1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide (PubChem CID 121169009) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide
PubChem CID121169009
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)Nc4c(C)cccc4[N+](=O)[O-])C3)ncn2)n1
InChIInChI=1S/C20H21N7O3/c1-12-5-4-6-16(27(29)30)19(12)23-20(28)15-9-25(10-15)17-8-18(22-11-21-17)26-14(3)7-13(2)24-26/h4-8,11,15H,9-10H2,1-3H3,(H,23,28)
InChIKeyHIYZRLDOJSBAMW-UHFFFAOYSA-N
XLogP2.57
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-fluorophenyl)azetidine-3-carboxamide
CID 121168907
N-(4-carbamoylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168928
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)azetidine-3-carboxamide
CID 121169108
N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168983
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)azetidine-3-carboxamide
CID 121169118
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methylpropyl)azetidine-3-carboxamide
CID 121168871
N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121169077
N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121169141
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 90520791
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 90520746
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide
CID 90514568
(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95369349

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide?
The IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide (CID 121169009) is 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide is Cc1cc(C)n(-c2cc(N3CC(C(=O)Nc4c(C)cccc4[N+](=O)[O-])C3)ncn2)n1.
What is the InChIKey of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide?
The InChIKey is HIYZRLDOJSBAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-12-5-4-6-16(27(29)30)19(12)23-20(28)15-9-25(10-15)17-8-18(22-11-21-17)26-14(3)7-13(2)24-26/h4-8,11,15H,9-10H2,1-3H3,(H,23,28).
What are the key properties of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide?
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methyl-6-nitrophenyl)azetidine-3-carboxamide is sourced from PubChem (CID 121169009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).