1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone

C20H21ClF2N6O2 — CID 175197246

IUPAC1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone
SMILESNC1CCN(C(=O)Cn2cc(-n3cccn3)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C20H21ClF2N6O2/c21-13-2-3-17(31-20(22)23)15(10-13)19-16(29-7-1-6-25-29)11-28(26-19)12-18(30)27-8-4-14(24)5-9-27/h1-3,6-7,10-11,14,20H,4-5,8-9,12,24H2
InChIKeyAEEBZEWNICQHMC-UHFFFAOYSA-N
MW450.88 g/mol
LogP2.94
Rot. Bonds6

About 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone

1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone (PubChem CID 175197246) has the molecular formula C20H21ClF2N6O2 and a molecular weight of 450.88 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone
PubChem CID175197246
Molecular FormulaC20H21ClF2N6O2
Molecular Weight450.88 g/mol
Exact Mass450.14
IUPAC Name1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone
SMILESNC1CCN(C(=O)Cn2cc(-n3cccn3)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C20H21ClF2N6O2/c21-13-2-3-17(31-20(22)23)15(10-13)19-16(29-7-1-6-25-29)11-28(26-19)12-18(30)27-8-4-14(24)5-9-27/h1-3,6-7,10-11,14,20H,4-5,8-9,12,24H2
InChIKeyAEEBZEWNICQHMC-UHFFFAOYSA-N
XLogP2.94
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522572
3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide
CID 118523131
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522794
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522721
2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 147237273
N-[1-[2-[(3aR,7aS)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522454
3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
CID 118526157
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522629
N-[1-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146626357
N-[1-[2-(4-aminopiperidin-1-yl)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522497
2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 146201442
N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522739

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone (CID 175197246) is 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone is NC1CCN(C(=O)Cn2cc(-n3cccn3)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone?
The InChIKey is AEEBZEWNICQHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N6O2/c21-13-2-3-17(31-20(22)23)15(10-13)19-16(29-7-1-6-25-29)11-28(26-19)12-18(30)27-8-4-14(24)5-9-27/h1-3,6-7,10-11,14,20H,4-5,8-9,12,24H2.
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone?
1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone has a molecular weight of 450.88 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone is sourced from PubChem (CID 175197246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).