N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

C22H30N6O6S — CID 19402674

IUPACN-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C22H30N6O6S/c1-4-26-14-19(20(25-26)22(30)23-13-15(2)3)24-21(29)16-9-11-27(12-10-16)35(33,34)18-7-5-17(6-8-18)28(31)32/h5-8,14-16H,4,9-13H2,1-3H3,(H,23,30)(H,24,29)
InChIKeyUJBAEVYDYQRDFE-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.24
Rot. Bonds9

About N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 19402674) has the molecular formula C22H30N6O6S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID19402674
Molecular FormulaC22H30N6O6S
Molecular Weight506.59 g/mol
Exact Mass506.19
IUPAC NameN-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C22H30N6O6S/c1-4-26-14-19(20(25-26)22(30)23-13-15(2)3)24-21(29)16-9-11-27(12-10-16)35(33,34)18-7-5-17(6-8-18)28(31)32/h5-8,14-16H,4,9-13H2,1-3H3,(H,23,30)(H,24,29)
InChIKeyUJBAEVYDYQRDFE-UHFFFAOYSA-N
XLogP2.24
TPSA156.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]piperidine-4-carboxamide
CID 19402676
N-[2-(2-methylpropylcarbamoyl)phenyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 34727869
N-(1-methylpyrazol-3-yl)-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19405146
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 17025141
1-(4-acetamidophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 113002804
1-ethyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19522625
1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402551
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19411725
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
1-(3,4-difluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 51159101
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19336339
4-(cyclohexanecarbonylamino)-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410874

Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 19402674) is N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide is CCn1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C(=O)NCC(C)C)n1.
What is the InChIKey of N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is UJBAEVYDYQRDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O6S/c1-4-26-14-19(20(25-26)22(30)23-13-15(2)3)24-21(29)16-9-11-27(12-10-16)35(33,34)18-7-5-17(6-8-18)28(31)32/h5-8,14-16H,4,9-13H2,1-3H3,(H,23,30)(H,24,29).
What are the key properties of N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 506.59 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 19402674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).