methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate

C17H13N5O5 — CID 30887094

IUPACmethyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cccnc2-n2cccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O5/c1-27-17(24)12-8-11(9-13(10-12)22(25)26)16(23)20-14-4-2-5-18-15(14)21-7-3-6-19-21/h2-10H,1H3,(H,20,23)
InChIKeyQQIWFMSFWJBVTB-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.21
Rot. Bonds5

About methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate

methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate (PubChem CID 30887094) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate
PubChem CID30887094
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Namemethyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cccnc2-n2cccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O5/c1-27-17(24)12-8-11(9-13(10-12)22(25)26)16(23)20-14-4-2-5-18-15(14)21-7-3-6-19-21/h2-10H,1H3,(H,20,23)
InChIKeyQQIWFMSFWJBVTB-UHFFFAOYSA-N
XLogP2.21
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.21
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

ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate
CID 30183319
ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
CID 43068785
methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate
CID 41369481
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
2-methoxy-2-methyl-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 103028916
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47856433
5-nitro-1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide
CID 3383086
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate (CID 30887094) is methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2cccnc2-n2cccn2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate?
The InChIKey is QQIWFMSFWJBVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5/c1-27-17(24)12-8-11(9-13(10-12)22(25)26)16(23)20-14-4-2-5-18-15(14)21-7-3-6-19-21/h2-10H,1H3,(H,20,23).
What are the key properties of methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate?
methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate has a molecular weight of 367.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate is sourced from PubChem (CID 30887094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).