methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

C14H15ClN4O2 — CID 135609731

IUPACmethyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCOC(=O)c1cnn2c1NCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C14H15ClN4O2/c1-21-14(20)11-6-17-19-9-18(8-16-13(11)19)7-10-4-2-3-5-12(10)15/h2-6,16H,7-9H2,1H3
InChIKeyYRYDXEXDAMJDFY-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 135609731) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID135609731
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Namemethyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCOC(=O)c1cnn2c1NCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C14H15ClN4O2/c1-21-14(20)11-6-17-19-9-18(8-16-13(11)19)7-10-4-2-3-5-12(10)15/h2-6,16H,7-9H2,1H3
InChIKeyYRYDXEXDAMJDFY-UHFFFAOYSA-N
XLogP2.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 135609731) is methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is COC(=O)c1cnn2c1NCN(Cc1ccccc1Cl)C2.
What is the InChIKey of methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is YRYDXEXDAMJDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-21-14(20)11-6-17-19-9-18(8-16-13(11)19)7-10-4-2-3-5-12(10)15/h2-6,16H,7-9H2,1H3.
What are the key properties of methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 135609731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).