[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone

C22H25N5O — CID 56717634

IUPAC[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)cn1
InChIInChI=1S/C22H25N5O/c1-2-21-23-14-18(15-24-21)22(28)27-10-8-17(9-11-27)20-13-19(25-26-20)12-16-6-4-3-5-7-16/h3-7,13-15,17H,2,8-12H2,1H3,(H,25,26)
InChIKeyLQLNFRHOKWAEBO-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.37
Rot. Bonds5

About [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone

[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone (PubChem CID 56717634) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
PubChem CID56717634
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)cn1
InChIInChI=1S/C22H25N5O/c1-2-21-23-14-18(15-24-21)22(28)27-10-8-17(9-11-27)20-13-19(25-26-20)12-16-6-4-3-5-7-16/h3-7,13-15,17H,2,8-12H2,1H3,(H,25,26)
InChIKeyLQLNFRHOKWAEBO-UHFFFAOYSA-N
XLogP3.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone (CID 56717634) is [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone is CCc1ncc(C(=O)N2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)cn1.
What is the InChIKey of [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The InChIKey is LQLNFRHOKWAEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-2-21-23-14-18(15-24-21)22(28)27-10-8-17(9-11-27)20-13-19(25-26-20)12-16-6-4-3-5-7-16/h3-7,13-15,17H,2,8-12H2,1H3,(H,25,26).
What are the key properties of [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone has a molecular weight of 375.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 56717634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).