1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one

C22H29N3O2 — CID 91915296

IUPAC1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nc(C2CCN(C(=O)CCCc3ccccc3)CC2)c2c1CCOC2
InChIInChI=1S/C22H29N3O2/c1-24-20-12-15-27-16-19(20)22(23-24)18-10-13-25(14-11-18)21(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
InChIKeyGEHXWJAFKXMWFS-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.22
Rot. Bonds5

About 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one

1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 91915296) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID91915296
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nc(C2CCN(C(=O)CCCc3ccccc3)CC2)c2c1CCOC2
InChIInChI=1S/C22H29N3O2/c1-24-20-12-15-27-16-19(20)22(23-24)18-10-13-25(14-11-18)21(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
InChIKeyGEHXWJAFKXMWFS-UHFFFAOYSA-N
XLogP3.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one (CID 91915296) is 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one is Cn1nc(C2CCN(C(=O)CCCc3ccccc3)CC2)c2c1CCOC2.
What is the InChIKey of 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is GEHXWJAFKXMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-24-20-12-15-27-16-19(20)22(23-24)18-10-13-25(14-11-18)21(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3.
What are the key properties of 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one?
1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 367.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 91915296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).