[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C23H29Cl2N4O8P — CID 158406978

IUPAC[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)CN1CCC(NC(=O)c2[nH]ncc2CC(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C23H29Cl2N4O8P/c1-14(2)37-23(32)35-13-36-38(33,34)12-29-8-6-16(7-9-29)27-22(31)21-15(11-26-28-21)10-19(30)20-17(24)4-3-5-18(20)25/h3-5,11,14,16H,6-10,12-13H2,1-2H3,(H,26,28)(H,27,31)(H,33,34)
InChIKeyGYVAOAOBPVJKFH-UHFFFAOYSA-N
MW591.39 g/mol
LogP4.01
Rot. Bonds11

About [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 158406978) has the molecular formula C23H29Cl2N4O8P and a molecular weight of 591.39 g/mol. Its IUPAC name is [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
PubChem CID158406978
Molecular FormulaC23H29Cl2N4O8P
Molecular Weight591.39 g/mol
Exact Mass590.11
IUPAC Name[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)CN1CCC(NC(=O)c2[nH]ncc2CC(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C23H29Cl2N4O8P/c1-14(2)37-23(32)35-13-36-38(33,34)12-29-8-6-16(7-9-29)27-22(31)21-15(11-26-28-21)10-19(30)20-17(24)4-3-5-18(20)25/h3-5,11,14,16H,6-10,12-13H2,1-2H3,(H,26,28)(H,27,31)(H,33,34)
InChIKeyGYVAOAOBPVJKFH-UHFFFAOYSA-N
XLogP4.01
TPSA160.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.39
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 58501626
methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 161027484
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167676
2-[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]acetic acid
CID 155229791
ethyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 11719428
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167716
bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane
CID 160548828
4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[1-[(4-methoxyphenoxy)-(propan-2-ylamino)phosphoryl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;bis(4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[1-[(4-methylphenoxy)-(propan-2-ylamino)phosphoryl]piperidin-4-yl]-1H-pyrazole-5-carboxamide);4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[1-[(2-oxo-4H-benzo[g][1,3,2]benzodioxaphosphinin-2-yl)methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 161179016
methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 155248143
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862729
4-[(2-bromo-6-chlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 59862708
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862674

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The IUPAC name of [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 158406978) is [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.
What is the SMILES notation for [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The canonical SMILES for [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(C)OC(=O)OCOP(=O)(O)CN1CCC(NC(=O)c2[nH]ncc2CC(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The InChIKey is GYVAOAOBPVJKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N4O8P/c1-14(2)37-23(32)35-13-36-38(33,34)12-29-8-6-16(7-9-29)27-22(31)21-15(11-26-28-21)10-19(30)20-17(24)4-3-5-18(20)25/h3-5,11,14,16H,6-10,12-13H2,1-2H3,(H,26,28)(H,27,31)(H,33,34).
What are the key properties of [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 591.39 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 158406978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).