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

C18H22ClF2N5O2 — CID 118523132

IUPAC2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)Cn2cc(N)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C18H22ClF2N5O2/c1-2-24-5-7-25(8-6-24)16(27)11-26-10-14(22)17(23-26)13-9-12(19)3-4-15(13)28-18(20)21/h3-4,9-10,18H,2,5-8,11,22H2,1H3
InChIKeyBOTGQNISGLIKDL-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.55
Rot. Bonds6

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

2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 118523132) has the molecular formula C18H22ClF2N5O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
PubChem CID118523132
Molecular FormulaC18H22ClF2N5O2
Molecular Weight413.86 g/mol
Exact Mass413.14
IUPAC Name2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)Cn2cc(N)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C18H22ClF2N5O2/c1-2-24-5-7-25(8-6-24)16(27)11-26-10-14(22)17(23-26)13-9-12(19)3-4-15(13)28-18(20)21/h3-4,9-10,18H,2,5-8,11,22H2,1H3
InChIKeyBOTGQNISGLIKDL-UHFFFAOYSA-N
XLogP2.55
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chlorophenyl)pyrazol-1-yl]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]acetamide
CID 141484718
(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
CID 137158490
N-[3-(4-Chloro-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-4-(4-fluorophenethyl)piperazine-1-carboxamide
CID 46901596
MAT-POS-a2421bb6-4
CID 156906170
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-(2-methylphenoxy)piperidin-1-yl]acetamide
CID 46979405
N-(1,3-dimethylpyrazol-4-yl)-2-[4-(2-methylphenoxy)piperidin-1-yl]acetamide
CID 46981177
2-(7-((2S,5R)-4-(1-(2-(difluoromethoxy)-4-fluorophenyl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480392
2-(7-((2S,5R)-2,5-diethyl-4-(1-(2-(trifluoromethoxy)phenyl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636883
2-(7-((2S,5R)-4-(1-(2-(difluoromethoxy)-4-fluorophenyl)ethyl)-2,5-diethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636971
2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636972
1-(4-Acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone
CID 136559262
2-(4-chloro-2-fluoroanilino)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 23582826

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone (CID 118523132) is 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)Cn2cc(N)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is BOTGQNISGLIKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N5O2/c1-2-24-5-7-25(8-6-24)16(27)11-26-10-14(22)17(23-26)13-9-12(19)3-4-15(13)28-18(20)21/h3-4,9-10,18H,2,5-8,11,22H2,1H3.
What are the key properties of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 413.86 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 118523132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).