2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

C13H13ClN4O3 — CID 60645859

IUPAC2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13ClN4O3/c1-7-12(8(2)17(3)16-7)15-13(19)10-5-4-9(18(20)21)6-11(10)14/h4-6H,1-3H3,(H,15,19)
InChIKeyYAXXPVXJFBBQSC-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.85
Rot. Bonds3

About 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (PubChem CID 60645859) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
PubChem CID60645859
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13ClN4O3/c1-7-12(8(2)17(3)16-7)15-13(19)10-5-4-9(18(20)21)6-11(10)14/h4-6H,1-3H3,(H,15,19)
InChIKeyYAXXPVXJFBBQSC-UHFFFAOYSA-N
XLogP2.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
5-amino-2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 61110943
2-chloro-N-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 4234801
2-chloro-N-(3-methyl-2-pyridinyl)-4-nitrobenzamide
CID 3273580
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512
3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 9247878
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
2-chloro-N-(2-hydroxy-5-nitrophenyl)-4-nitrobenzamide
CID 17342396
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
N-(5-bromo-4-methyl-2-pyridinyl)-2-chloro-4-nitrobenzamide
CID 79735970

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (CID 60645859) is 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is Cc1nn(C)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The InChIKey is YAXXPVXJFBBQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-7-12(8(2)17(3)16-7)15-13(19)10-5-4-9(18(20)21)6-11(10)14/h4-6H,1-3H3,(H,15,19).
What are the key properties of 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide has a molecular weight of 308.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is sourced from PubChem (CID 60645859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).