2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide

C11H10ClN5O3 — CID 107200381

IUPAC2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCc1cn[nH]c1
InChIInChI=1S/C11H10ClN5O3/c12-9-2-7(17(19)20)1-8(10(9)13)11(18)14-3-6-4-15-16-5-6/h1-2,4-5H,3,13H2,(H,14,18)(H,15,16)
InChIKeyXEPNTPGBFIFSMS-UHFFFAOYSA-N
MW295.69 g/mol
LogP1.48
Rot. Bonds4

About 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide

2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide (PubChem CID 107200381) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
PubChem CID107200381
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCc1cn[nH]c1
InChIInChI=1S/C11H10ClN5O3/c12-9-2-7(17(19)20)1-8(10(9)13)11(18)14-3-6-4-15-16-5-6/h1-2,4-5H,3,13H2,(H,14,18)(H,15,16)
InChIKeyXEPNTPGBFIFSMS-UHFFFAOYSA-N
XLogP1.48
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 107200383
2-fluoro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61053649
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107200611
2-amino-5-fluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54904588
2-amino-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61139995
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
3-hydrazinyl-2-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 115549529
2-amino-3-chloro-N-(2-cyclobutylethyl)-5-nitrobenzamide
CID 107200833
3,5-diamino-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61138669
5-chloro-2-(methylamino)-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 114923162
3-chloro-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 81047299

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide?
The IUPAC name of 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide (CID 107200381) is 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide.
What is the SMILES notation for 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide?
The canonical SMILES for 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide is Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCc1cn[nH]c1.
What is the InChIKey of 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide?
The InChIKey is XEPNTPGBFIFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c12-9-2-7(17(19)20)1-8(10(9)13)11(18)14-3-6-4-15-16-5-6/h1-2,4-5H,3,13H2,(H,14,18)(H,15,16).
What are the key properties of 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide?
2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide has a molecular weight of 295.69 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide is sourced from PubChem (CID 107200381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).