2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde

C14H16N8O — CID 175272958

IUPAC2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde
SMILESCC1CN(c2cc(N3NC=C(n4ccnn4)C3C=O)ncn2)C1
InChIInChI=1S/C14H16N8O/c1-10-6-20(7-10)13-4-14(16-9-15-13)22-12(8-23)11(5-18-22)21-3-2-17-19-21/h2-5,8-10,12,18H,6-7H2,1H3
InChIKeyWIFOKYWFBGFDKB-UHFFFAOYSA-N
MW312.34 g/mol
LogP-0.09
Rot. Bonds4

About 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde

2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde (PubChem CID 175272958) has the molecular formula C14H16N8O and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde
PubChem CID175272958
Molecular FormulaC14H16N8O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde
SMILESCC1CN(c2cc(N3NC=C(n4ccnn4)C3C=O)ncn2)C1
InChIInChI=1S/C14H16N8O/c1-10-6-20(7-10)13-4-14(16-9-15-13)22-12(8-23)11(5-18-22)21-3-2-17-19-21/h2-5,8-10,12,18H,6-7H2,1H3
InChIKeyWIFOKYWFBGFDKB-UHFFFAOYSA-N
XLogP-0.09
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde
CID 174601310
4-piperidin-1-yl-6-[4-(triazol-1-yl)-1,3-dihydropyrazol-2-yl]pyrimidine
CID 141214130
2-[6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-4-imidazol-1-yl-1,3-dihydropyrazol-3-ol;hydrochloride
CID 174586054
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 59603622
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 67456106
4-[6-(2,6-dimethylthiomorpholin-4-yl)pyrimidin-4-yl]-2,6-dimethylthiomorpholine
CID 133484522
5-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 122106917
2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 165389923
2-(6-cyclopropylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 68751782
N-(3,5-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168715
4-bromo-2-(3-methylazetidin-1-yl)pyridine
CID 102820786
N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093252

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde?
The IUPAC name of 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde (CID 175272958) is 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde.
What is the SMILES notation for 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde?
The canonical SMILES for 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde is CC1CN(c2cc(N3NC=C(n4ccnn4)C3C=O)ncn2)C1.
What is the InChIKey of 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde?
The InChIKey is WIFOKYWFBGFDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O/c1-10-6-20(7-10)13-4-14(16-9-15-13)22-12(8-23)11(5-18-22)21-3-2-17-19-21/h2-5,8-10,12,18H,6-7H2,1H3.
What are the key properties of 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde?
2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde has a molecular weight of 312.34 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde is sourced from PubChem (CID 175272958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).