4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid

C22H30Cl2N5O6P — CID 155713999

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid
SMILESCC(C)(C)C(=O)OCOPO.O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2N5O2.C6H13O4P/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;1-6(2,3)5(7)9-4-10-11-8/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24);8,11H,4H2,1-3H3
InChIKeyARVQAYRZSKEEMP-UHFFFAOYSA-N
MW562.39 g/mol
LogP3.50
Rot. Bonds7

About 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid

4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid (PubChem CID 155713999) has the molecular formula C22H30Cl2N5O6P and a molecular weight of 562.39 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid
PubChem CID155713999
Molecular FormulaC22H30Cl2N5O6P
Molecular Weight562.39 g/mol
Exact Mass561.13
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid
SMILESCC(C)(C)C(=O)OCOPO.O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2N5O2.C6H13O4P/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;1-6(2,3)5(7)9-4-10-11-8/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24);8,11H,4H2,1-3H3
InChIKeyARVQAYRZSKEEMP-UHFFFAOYSA-N
XLogP3.50
TPSA154.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.39
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 11719428
N-cyclohexyl-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2-methoxyethanol
CID 143263328
2-[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]acetic acid
CID 155229791
3-chloro-5-methyl-N-[5-(piperidin-4-ylcarbamoyl)-1H-pyrazol-4-yl]pyridine-4-carboxamide
CID 143263434
2-[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-3,3-dimethylbutanoic acid
CID 175068549
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-[(2,6-dichlorobenzoyl)amino]-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167676
4-[(2-chloro-6-methoxybenzoyl)amino]-N-(4-methoxycyclohexyl)-1H-pyrazole-5-carboxamide
CID 59862803
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxyamino]butanoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 175966943
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862729
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-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid (CID 155713999) is 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid is CC(C)(C)C(=O)OCOPO.O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid?
The InChIKey is ARVQAYRZSKEEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O2.C6H13O4P/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;1-6(2,3)5(7)9-4-10-11-8/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24);8,11H,4H2,1-3H3.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid?
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid has a molecular weight of 562.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid is sourced from PubChem (CID 155713999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).