5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride

C21H28ClF2N3O3 — CID 66616579

IUPAC5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride
SMILESCC1(C)C(=O)N(C2CCNCC2)N=C1c1ccc(OC(F)F)c(OCC2CC2)c1.Cl
InChIInChI=1S/C21H27F2N3O3.ClH/c1-21(2)18(25-26(19(21)27)15-7-9-24-10-8-15)14-5-6-16(29-20(22)23)17(11-14)28-12-13-3-4-13;/h5-6,11,13,15,20,24H,3-4,7-10,12H2,1-2H3;1H
InChIKeyHTVYDXZDOFOHEU-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.82
Rot. Bonds7

About 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride

5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride (PubChem CID 66616579) has the molecular formula C21H28ClF2N3O3 and a molecular weight of 443.92 g/mol. Its IUPAC name is 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride
PubChem CID66616579
Molecular FormulaC21H28ClF2N3O3
Molecular Weight443.92 g/mol
Exact Mass443.18
IUPAC Name5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride
SMILESCC1(C)C(=O)N(C2CCNCC2)N=C1c1ccc(OC(F)F)c(OCC2CC2)c1.Cl
InChIInChI=1S/C21H27F2N3O3.ClH/c1-21(2)18(25-26(19(21)27)15-7-9-24-10-8-15)14-5-6-16(29-20(22)23)17(11-14)28-12-13-3-4-13;/h5-6,11,13,15,20,24H,3-4,7-10,12H2,1-2H3;1H
InChIKeyHTVYDXZDOFOHEU-UHFFFAOYSA-N
XLogP3.82
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride?
The IUPAC name of 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride (CID 66616579) is 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride.
What is the SMILES notation for 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride?
The canonical SMILES for 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride is CC1(C)C(=O)N(C2CCNCC2)N=C1c1ccc(OC(F)F)c(OCC2CC2)c1.Cl.
What is the InChIKey of 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride?
The InChIKey is HTVYDXZDOFOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3.ClH/c1-21(2)18(25-26(19(21)27)15-7-9-24-10-8-15)14-5-6-16(29-20(22)23)17(11-14)28-12-13-3-4-13;/h5-6,11,13,15,20,24H,3-4,7-10,12H2,1-2H3;1H.
What are the key properties of 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride?
5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride has a molecular weight of 443.92 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one;hydrochloride is sourced from PubChem (CID 66616579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).