[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone

C19H23N3O2 — CID 72862171

IUPAC[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
SMILESO=C(C1CCOc2ccccc2C1)N1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C19H23N3O2/c23-19(16-8-12-24-18-4-2-1-3-15(18)13-16)22-10-6-14(7-11-22)17-5-9-20-21-17/h1-5,9,14,16H,6-8,10-13H2,(H,20,21)
InChIKeyZVVWKQSSFIAVJU-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.76
Rot. Bonds2

About [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone

[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone (PubChem CID 72862171) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
PubChem CID72862171
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
SMILESO=C(C1CCOc2ccccc2C1)N1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C19H23N3O2/c23-19(16-8-12-24-18-4-2-1-3-15(18)13-16)22-10-6-14(7-11-22)17-5-9-20-21-17/h1-5,9,14,16H,6-8,10-13H2,(H,20,21)
InChIKeyZVVWKQSSFIAVJU-UHFFFAOYSA-N
XLogP2.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The IUPAC name of [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone (CID 72862171) is [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone.
What is the SMILES notation for [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The canonical SMILES for [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone is O=C(C1CCOc2ccccc2C1)N1CCC(c2ccn[nH]2)CC1.
What is the InChIKey of [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The InChIKey is ZVVWKQSSFIAVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-19(16-8-12-24-18-4-2-1-3-15(18)13-16)22-10-6-14(7-11-22)17-5-9-20-21-17/h1-5,9,14,16H,6-8,10-13H2,(H,20,21).
What are the key properties of [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone has a molecular weight of 325.41 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone is sourced from PubChem (CID 72862171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).