N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C20H28ClN5O4 — CID 134028034

IUPACN-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(NCC(c1ccc(Cl)cc1)N1CCOCC1)C1NNC2CCC([N+](=O)[O-])CC21
InChIInChI=1S/C20H28ClN5O4/c21-14-3-1-13(2-4-14)18(25-7-9-30-10-8-25)12-22-20(27)19-16-11-15(26(28)29)5-6-17(16)23-24-19/h1-4,15-19,23-24H,5-12H2,(H,22,27)
InChIKeyCDISDFQDLLBBFN-UHFFFAOYSA-N
MW437.93 g/mol
LogP1.12
Rot. Bonds6

About N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 134028034) has the molecular formula C20H28ClN5O4 and a molecular weight of 437.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID134028034
Molecular FormulaC20H28ClN5O4
Molecular Weight437.93 g/mol
Exact Mass437.18
IUPAC NameN-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(NCC(c1ccc(Cl)cc1)N1CCOCC1)C1NNC2CCC([N+](=O)[O-])CC21
InChIInChI=1S/C20H28ClN5O4/c21-14-3-1-13(2-4-14)18(25-7-9-30-10-8-25)12-22-20(27)19-16-11-15(26(28)29)5-6-17(16)23-24-19/h1-4,15-19,23-24H,5-12H2,(H,22,27)
InChIKeyCDISDFQDLLBBFN-UHFFFAOYSA-N
XLogP1.12
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]oxolane-2-carboxamide
CID 112503792
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]morpholine-3-carboxamide
CID 119867123
(2S,4S)-N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634641
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-(4-nitrophenyl)acetamide
CID 60597032
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methylpropyl)urea
CID 110621889
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 47459894
N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide
CID 125440898
(2R)-2-amino-N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 119867147
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 112503799
N-[(2S)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-morpholin-4-ylpropanamide
CID 125157433
N-(2-morpholin-4-yl-2-phenylethyl)cyclopentanecarboxamide
CID 42948396
N-(2-morpholin-4-yl-2-phenylethyl)cyclobutanecarboxamide
CID 42948395

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 134028034) is N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(NCC(c1ccc(Cl)cc1)N1CCOCC1)C1NNC2CCC([N+](=O)[O-])CC21.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is CDISDFQDLLBBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O4/c21-14-3-1-13(2-4-14)18(25-7-9-30-10-8-25)12-22-20(27)19-16-11-15(26(28)29)5-6-17(16)23-24-19/h1-4,15-19,23-24H,5-12H2,(H,22,27).
What are the key properties of N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 437.93 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 134028034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).