3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde

C16H14N6O3 — CID 121269077

IUPAC3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde
SMILESCc1cc(Nc2nccc(-n3cc(C=O)c(C)n3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N6O3/c1-10-5-13(7-14(6-10)22(24)25)18-16-17-4-3-15(19-16)21-8-12(9-23)11(2)20-21/h3-9H,1-2H3,(H,17,18,19)
InChIKeyUGIWMUXZTSMHOL-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.74
Rot. Bonds5

About 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde

3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde (PubChem CID 121269077) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde
PubChem CID121269077
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde
SMILESCc1cc(Nc2nccc(-n3cc(C=O)c(C)n3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N6O3/c1-10-5-13(7-14(6-10)22(24)25)18-16-17-4-3-15(19-16)21-8-12(9-23)11(2)20-21/h3-9H,1-2H3,(H,17,18,19)
InChIKeyUGIWMUXZTSMHOL-UHFFFAOYSA-N
XLogP2.74
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde (CID 121269077) is 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde is Cc1cc(Nc2nccc(-n3cc(C=O)c(C)n3)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde?
The InChIKey is UGIWMUXZTSMHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c1-10-5-13(7-14(6-10)22(24)25)18-16-17-4-3-15(19-16)21-8-12(9-23)11(2)20-21/h3-9H,1-2H3,(H,17,18,19).
What are the key properties of 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde?
3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde has a molecular weight of 338.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 121269077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).