[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone

C31H32N6O6S — CID 89454500

IUPAC[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone
SMILESCCn1cc(-c2cc(C3=CCN(C(=O)N4CCOCC4)CC3)n(S(=O)(=O)c3ccccc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C31H32N6O6S/c1-2-35-22-28(30(32-35)24-8-10-26(11-9-24)37(39)40)25-20-29(36(21-25)44(41,42)27-6-4-3-5-7-27)23-12-14-33(15-13-23)31(38)34-16-18-43-19-17-34/h3-12,20-22H,2,13-19H2,1H3
InChIKeyUFCOBNVDMZVVPC-UHFFFAOYSA-N
MW616.70 g/mol
LogP4.72
Rot. Bonds7

About [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone

[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone (PubChem CID 89454500) has the molecular formula C31H32N6O6S and a molecular weight of 616.70 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone
PubChem CID89454500
Molecular FormulaC31H32N6O6S
Molecular Weight616.70 g/mol
Exact Mass616.21
IUPAC Name[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone
SMILESCCn1cc(-c2cc(C3=CCN(C(=O)N4CCOCC4)CC3)n(S(=O)(=O)c3ccccc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C31H32N6O6S/c1-2-35-22-28(30(32-35)24-8-10-26(11-9-24)37(39)40)25-20-29(36(21-25)44(41,42)27-6-4-3-5-7-27)23-12-14-33(15-13-23)31(38)34-16-18-43-19-17-34/h3-12,20-22H,2,13-19H2,1H3
InChIKeyUFCOBNVDMZVVPC-UHFFFAOYSA-N
XLogP4.72
TPSA132.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.70
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68996961
2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 69000369
3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-4-methylbenzaldehyde
CID 87650385
ethyl 3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 69000329
2-[[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl-ethylamino]ethanol
CID 69000627
4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole
CID 141182259
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
(2-methoxy-5-nitrophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26283665
4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 26451906
1-(4-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
CID 101053011
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43893310
N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473362

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone (CID 89454500) is [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone is CCn1cc(-c2cc(C3=CCN(C(=O)N4CCOCC4)CC3)n(S(=O)(=O)c3ccccc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is UFCOBNVDMZVVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O6S/c1-2-35-22-28(30(32-35)24-8-10-26(11-9-24)37(39)40)25-20-29(36(21-25)44(41,42)27-6-4-3-5-7-27)23-12-14-33(15-13-23)31(38)34-16-18-43-19-17-34/h3-12,20-22H,2,13-19H2,1H3.
What are the key properties of [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone?
[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 616.70 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 89454500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).