methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate

C18H23N5O4 — CID 133446833

IUPACmethyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2cnn(CCN3CCCCC3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4/c1-27-18(24)16-11-14(5-6-17(16)23(25)26)20-15-12-19-22(13-15)10-9-21-7-3-2-4-8-21/h5-6,11-13,20H,2-4,7-10H2,1H3
InChIKeyPCOKDRLKWZWLJD-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.81
Rot. Bonds7

About methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate

methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate (PubChem CID 133446833) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate
PubChem CID133446833
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Namemethyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2cnn(CCN3CCCCC3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4/c1-27-18(24)16-11-14(5-6-17(16)23(25)26)20-15-12-19-22(13-15)10-9-21-7-3-2-4-8-21/h5-6,11-13,20H,2-4,7-10H2,1H3
InChIKeyPCOKDRLKWZWLJD-UHFFFAOYSA-N
XLogP2.81
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-methyl-5-nitro-N-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyridin-2-amine
CID 133446818
N-(4,5-dimethoxy-2-nitrophenyl)-1-(2-piperidin-1-ylethyl)pyrazol-4-amine
CID 133446885
N-(2,4-dinitrophenyl)-1-(2-piperidin-1-ylethyl)pyrazol-4-amine
CID 133446904
methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
CID 133435607
1-ethyl-N-(3-methoxy-4-nitrophenyl)pyrazol-4-amine
CID 63671776
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
5-hydrazinyl-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62640963
methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
CID 114403655
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
1-N-(1-methylpyrazol-4-yl)-4-nitrobenzene-1,3-diamine
CID 106748992
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
N-(5-fluoro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
CID 62375922

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate?
The IUPAC name of methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate (CID 133446833) is methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate is COC(=O)c1cc(Nc2cnn(CCN3CCCCC3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate?
The InChIKey is PCOKDRLKWZWLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-27-18(24)16-11-14(5-6-17(16)23(25)26)20-15-12-19-22(13-15)10-9-21-7-3-2-4-8-21/h5-6,11-13,20H,2-4,7-10H2,1H3.
What are the key properties of methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate?
methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate has a molecular weight of 373.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-[[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]amino]benzoate is sourced from PubChem (CID 133446833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).