ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate

C24H26N6O5 — CID 108738641

IUPACethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H26N6O5/c1-3-35-24(32)19-16-25-29(18-7-5-4-6-8-18)22(19)26-23(31)17-9-10-20(21(15-17)30(33)34)28-13-11-27(2)12-14-28/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,31)
InChIKeyLCOKDTCMJZUYNK-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.96
Rot. Bonds7

About ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 108738641) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID108738641
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Nameethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H26N6O5/c1-3-35-24(32)19-16-25-29(18-7-5-4-6-8-18)22(19)26-23(31)17-9-10-20(21(15-17)30(33)34)28-13-11-27(2)12-14-28/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,31)
InChIKeyLCOKDTCMJZUYNK-UHFFFAOYSA-N
XLogP2.96
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19263890
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
ethyl 5-[(1-ethylpyrazole-4-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19281004
ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride
CID 68990213
ethyl 5-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19541749
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 68989603
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19475829
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26251688
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate (CID 108738641) is ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is LCOKDTCMJZUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-3-35-24(32)19-16-25-29(18-7-5-4-6-8-18)22(19)26-23(31)17-9-10-20(21(15-17)30(33)34)28-13-11-27(2)12-14-28/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,31).
What are the key properties of ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 108738641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).