(1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate

C18H19N5O2 — CID 71974807

IUPAC(1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)OC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C18H19N5O2/c1-22-16(6-9-20-22)18(24)25-14-7-10-23(11-8-14)17-15-5-3-2-4-13(15)12-19-21-17/h2-6,9,12,14H,7-8,10-11H2,1H3
InChIKeyFTGFTTHEUXSOFZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.19
Rot. Bonds3

About (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate

(1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate (PubChem CID 71974807) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate
PubChem CID71974807
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)OC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C18H19N5O2/c1-22-16(6-9-20-22)18(24)25-14-7-10-23(11-8-14)17-15-5-3-2-4-13(15)12-19-21-17/h2-6,9,12,14H,7-8,10-11H2,1H3
InChIKeyFTGFTTHEUXSOFZ-UHFFFAOYSA-N
XLogP2.19
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate?
The IUPAC name of (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate (CID 71974807) is (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate.
What is the SMILES notation for (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate?
The canonical SMILES for (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate is Cn1nccc1C(=O)OC1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate?
The InChIKey is FTGFTTHEUXSOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-22-16(6-9-20-22)18(24)25-14-7-10-23(11-8-14)17-15-5-3-2-4-13(15)12-19-21-17/h2-6,9,12,14H,7-8,10-11H2,1H3.
What are the key properties of (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate?
(1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 71974807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).