5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one

C23H28N4O2 — CID 146343555

IUPAC5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
SMILESCn1ncc2c1CCCC(CCN1CCC(c3noc4ccccc34)CC1)C2=O
InChIInChI=1S/C23H28N4O2/c1-26-20-7-4-5-17(23(28)19(20)15-24-26)11-14-27-12-9-16(10-13-27)22-18-6-2-3-8-21(18)29-25-22/h2-3,6,8,15-17H,4-5,7,9-14H2,1H3
InChIKeyJLKQRZNKNIUOLD-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.97
Rot. Bonds4

About 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one

5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one (PubChem CID 146343555) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
PubChem CID146343555
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
SMILESCn1ncc2c1CCCC(CCN1CCC(c3noc4ccccc34)CC1)C2=O
InChIInChI=1S/C23H28N4O2/c1-26-20-7-4-5-17(23(28)19(20)15-24-26)11-14-27-12-9-16(10-13-27)22-18-6-2-3-8-21(18)29-25-22/h2-3,6,8,15-17H,4-5,7,9-14H2,1H3
InChIKeyJLKQRZNKNIUOLD-UHFFFAOYSA-N
XLogP3.97
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one (CID 146343555) is 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one is Cn1ncc2c1CCCC(CCN1CCC(c3noc4ccccc34)CC1)C2=O.
What is the InChIKey of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The InChIKey is JLKQRZNKNIUOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-26-20-7-4-5-17(23(28)19(20)15-24-26)11-14-27-12-9-16(10-13-27)22-18-6-2-3-8-21(18)29-25-22/h2-3,6,8,15-17H,4-5,7,9-14H2,1H3.
What are the key properties of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one?
5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one has a molecular weight of 392.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-methyl-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one is sourced from PubChem (CID 146343555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).