N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide

C12H12ClN5O3 — CID 79531298

IUPACN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
SMILESCn1ncc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1N
InChIInChI=1S/C12H12ClN5O3/c1-17-11(14)7(6-16-17)5-15-12(19)9-4-8(18(20)21)2-3-10(9)13/h2-4,6H,5,14H2,1H3,(H,15,19)
InChIKeyGPBSKADENKUDKZ-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.49
Rot. Bonds4

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

N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide (PubChem CID 79531298) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
PubChem CID79531298
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
SMILESCn1ncc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1N
InChIInChI=1S/C12H12ClN5O3/c1-17-11(14)7(6-16-17)5-15-12(19)9-4-8(18(20)21)2-3-10(9)13/h2-4,6H,5,14H2,1H3,(H,15,19)
InChIKeyGPBSKADENKUDKZ-UHFFFAOYSA-N
XLogP1.49
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 79524187
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-6-nitrobenzamide
CID 79531423
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dichlorobenzamide
CID 79523235
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
CID 79531428
1-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 79529135
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
CID 167871786
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-5-fluoro-2-methylbenzamide
CID 79524292
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide
CID 79530745

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide (CID 79531298) is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide is Cn1ncc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1N.
What is the InChIKey of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide?
The InChIKey is GPBSKADENKUDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-17-11(14)7(6-16-17)5-15-12(19)9-4-8(18(20)21)2-3-10(9)13/h2-4,6H,5,14H2,1H3,(H,15,19).
What are the key properties of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide?
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide has a molecular weight of 309.71 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 79531298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).