1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate

C28H29ClN4O3 — CID 4565968

IUPAC1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C28H29ClN4O3/c1-3-9-22-23(27(35)33(30-22)21-14-7-11-19(29)16-21)24-25(31-15-8-10-18(2)17-31)28(36)32(26(24)34)20-12-5-4-6-13-20/h7-8,10-11,14-17,20H,3-6,9,12-13H2,1-2H3
InChIKeyCUDUZCVBFDDCRQ-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.22
Rot. Bonds6

About 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate

1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate (PubChem CID 4565968) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
PubChem CID4565968
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC Name1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C28H29ClN4O3/c1-3-9-22-23(27(35)33(30-22)21-14-7-11-19(29)16-21)24-25(31-15-8-10-18(2)17-31)28(36)32(26(24)34)20-12-5-4-6-13-20/h7-8,10-11,14-17,20H,3-6,9,12-13H2,1-2H3
InChIKeyCUDUZCVBFDDCRQ-UHFFFAOYSA-N
XLogP4.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5028054
1-(3-chlorophenyl)-4-[1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 3948049
1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate
CID 3880250
1-(3,4-dichlorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3-propylpyrazol-5-olate
CID 4528242
1-(3-chlorophenyl)-3-ethyl-4-[1-(4-methoxyphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate
CID 4018121
1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
CID 3905279
1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
CID 3341826
4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate
CID 4238429
1-(4-fluorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5002061
4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3952144
4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3892739
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3422784

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The IUPAC name of 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate (CID 4565968) is 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The canonical SMILES for 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate is CCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The InChIKey is CUDUZCVBFDDCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-3-9-22-23(27(35)33(30-22)21-14-7-11-19(29)16-21)24-25(31-15-8-10-18(2)17-31)28(36)32(26(24)34)20-12-5-4-6-13-20/h7-8,10-11,14-17,20H,3-6,9,12-13H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate has a molecular weight of 505.02 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate is sourced from PubChem (CID 4565968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).