N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide

C23H25N5O4 — CID 162668993

IUPACN-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide
SMILESO=C1NC(=O)C(=Cc2cn(CCNC(=O)C3CCCCC3)nc2-c2ccccc2)C(=O)N1
InChIInChI=1S/C23H25N5O4/c29-20(16-9-5-2-6-10-16)24-11-12-28-14-17(19(27-28)15-7-3-1-4-8-15)13-18-21(30)25-23(32)26-22(18)31/h1,3-4,7-8,13-14,16H,2,5-6,9-12H2,(H,24,29)(H2,25,26,30,31,32)
InChIKeyQRUBXOWGWBAHNR-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.00
Rot. Bonds6

About N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide

N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 162668993) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID162668993
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide
SMILESO=C1NC(=O)C(=Cc2cn(CCNC(=O)C3CCCCC3)nc2-c2ccccc2)C(=O)N1
InChIInChI=1S/C23H25N5O4/c29-20(16-9-5-2-6-10-16)24-11-12-28-14-17(19(27-28)15-7-3-1-4-8-15)13-18-21(30)25-23(32)26-22(18)31/h1,3-4,7-8,13-14,16H,2,5-6,9-12H2,(H,24,29)(H2,25,26,30,31,32)
InChIKeyQRUBXOWGWBAHNR-UHFFFAOYSA-N
XLogP2.00
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2232587
N-[2-(3-phenylpyrazol-1-yl)ethyl]benzamide
CID 118524377
(4-(1-(((1,5-dimethyl-1H-pyrazol-4-yl)methylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-1-isopropyl-4-phenylpyrrolidin-3-yl)methanone
CID 44442965
(2S)-2-[(1-methylpyrazol-3-yl)methylamino]-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide
CID 71456911
Antitrypanosomal agent 2
CID 2356937
5-[[3-Phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 162659095
5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1241184
US9598423, Example 6
CID 91758754
US9598423, Example 3
CID 118069140
US9598423, Example 88
CID 118069197
N-benzyl-1-(2-cyanoethyl)-3-phenyl-1H-pyrazole-4-carboxamide
CID 2473255
1-benzyl-N-cyclopropyl-3-phenylpyrazole-4-carboxamide
CID 9115940

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide (CID 162668993) is N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide is O=C1NC(=O)C(=Cc2cn(CCNC(=O)C3CCCCC3)nc2-c2ccccc2)C(=O)N1.
What is the InChIKey of N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is QRUBXOWGWBAHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c29-20(16-9-5-2-6-10-16)24-11-12-28-14-17(19(27-28)15-7-3-1-4-8-15)13-18-21(30)25-23(32)26-22(18)31/h1,3-4,7-8,13-14,16H,2,5-6,9-12H2,(H,24,29)(H2,25,26,30,31,32).
What are the key properties of N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide?
N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 162668993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).