2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide

C12H12ClN5O3 — CID 107200383

IUPAC2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCc1[nH]ncc1CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C12H12ClN5O3/c1-6-7(5-16-17-6)4-15-12(19)9-2-8(18(20)21)3-10(13)11(9)14/h2-3,5H,4,14H2,1H3,(H,15,19)(H,16,17)
InChIKeyIVZKSIALLZUBHW-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.79
Rot. Bonds4

About 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide

2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide (PubChem CID 107200383) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
PubChem CID107200383
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCc1[nH]ncc1CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C12H12ClN5O3/c1-6-7(5-16-17-6)4-15-12(19)9-2-8(18(20)21)3-10(13)11(9)14/h2-3,5H,4,14H2,1H3,(H,15,19)(H,16,17)
InChIKeyIVZKSIALLZUBHW-UHFFFAOYSA-N
XLogP1.79
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.79
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-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 107200381
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide
CID 79530745
2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide
CID 104699302
2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107200611
3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide
CID 115549530
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103542950
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 107120776
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 71876524
2,5-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736020

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide (CID 107200383) is 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide is Cc1[nH]ncc1CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N.
What is the InChIKey of 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The InChIKey is IVZKSIALLZUBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-6-7(5-16-17-6)4-15-12(19)9-2-8(18(20)21)3-10(13)11(9)14/h2-3,5H,4,14H2,1H3,(H,15,19)(H,16,17).
What are the key properties of 2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide has a molecular weight of 309.71 g/mol, XLogP of 1.79, 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-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 107200383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).