1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one

C17H17ClF2N4O3 — CID 118523019

IUPAC1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one
SMILESNc1cn(CC(=O)N2CCC(=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C17H17ClF2N4O3/c18-10-1-2-14(27-17(19)20)12(7-10)16-13(21)8-24(22-16)9-15(26)23-5-3-11(25)4-6-23/h1-2,7-8,17H,3-6,9,21H2
InChIKeyUGJAEQPXUVIRON-UHFFFAOYSA-N
MW398.80 g/mol
LogP2.58
Rot. Bonds5

About 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one

1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one (PubChem CID 118523019) has the molecular formula C17H17ClF2N4O3 and a molecular weight of 398.80 g/mol. Its IUPAC name is 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one
PubChem CID118523019
Molecular FormulaC17H17ClF2N4O3
Molecular Weight398.80 g/mol
Exact Mass398.10
IUPAC Name1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one
SMILESNc1cn(CC(=O)N2CCC(=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C17H17ClF2N4O3/c18-10-1-2-14(27-17(19)20)12(7-10)16-13(21)8-24(22-16)9-15(26)23-5-3-11(25)4-6-23/h1-2,7-8,17H,3-6,9,21H2
InChIKeyUGJAEQPXUVIRON-UHFFFAOYSA-N
XLogP2.58
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one with MolForge

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Related Compounds

(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
MAT-POS-a2421bb6-4
CID 156906170
1-(4-Acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone
CID 136559262
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(3,5-difluorophenyl)methylamino]acetamide
CID 24815150
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(3-fluorophenyl)methylamino]acetamide
CID 24815227
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 24815228
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]acetamide
CID 24815229
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(4-fluorophenyl)methylamino]acetamide
CID 24815232
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(2,4-difluorophenyl)methylamino]acetamide
CID 24815315
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(2-fluorophenyl)methylamino]acetamide
CID 24815396
2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide
CID 24815647
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 24815739

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one?
The IUPAC name of 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one (CID 118523019) is 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one is Nc1cn(CC(=O)N2CCC(=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one?
The InChIKey is UGJAEQPXUVIRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O3/c18-10-1-2-14(27-17(19)20)12(7-10)16-13(21)8-24(22-16)9-15(26)23-5-3-11(25)4-6-23/h1-2,7-8,17H,3-6,9,21H2.
What are the key properties of 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one?
1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one has a molecular weight of 398.80 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-one is sourced from PubChem (CID 118523019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).