5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one

C16H21N3O — CID 80705724

IUPAC5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one
SMILESCC1(C)CCC(Nc2ccc(-c3cc(=O)[nH][nH]3)cc2)C1
InChIInChI=1S/C16H21N3O/c1-16(2)8-7-13(10-16)17-12-5-3-11(4-6-12)14-9-15(20)19-18-14/h3-6,9,13,17H,7-8,10H2,1-2H3,(H2,18,19,20)
InChIKeyCMFDDSLUNZVIHF-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.36
Rot. Bonds3

About 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one

5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 80705724) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one
PubChem CID80705724
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one
SMILESCC1(C)CCC(Nc2ccc(-c3cc(=O)[nH][nH]3)cc2)C1
InChIInChI=1S/C16H21N3O/c1-16(2)8-7-13(10-16)17-12-5-3-11(4-6-12)14-9-15(20)19-18-14/h3-6,9,13,17H,7-8,10H2,1-2H3,(H2,18,19,20)
InChIKeyCMFDDSLUNZVIHF-UHFFFAOYSA-N
XLogP3.36
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one (CID 80705724) is 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one is CC1(C)CCC(Nc2ccc(-c3cc(=O)[nH][nH]3)cc2)C1.
What is the InChIKey of 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is CMFDDSLUNZVIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)8-7-13(10-16)17-12-5-3-11(4-6-12)14-9-15(20)19-18-14/h3-6,9,13,17H,7-8,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one?
5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 271.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,3-dimethylcyclopentyl)amino]phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 80705724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).