N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

C13H12ClIN4O3 — CID 19549927

IUPACN-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1I
InChIInChI=1S/C13H12ClIN4O3/c1-8-11(15)7-18(17-8)5-4-13(20)16-12-6-9(19(21)22)2-3-10(12)14/h2-3,6-7H,4-5H2,1H3,(H,16,20)
InChIKeyUTDBDMQLWCSUNK-UHFFFAOYSA-N
MW434.62 g/mol
LogP3.39
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (PubChem CID 19549927) has the molecular formula C13H12ClIN4O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
PubChem CID19549927
Molecular FormulaC13H12ClIN4O3
Molecular Weight434.62 g/mol
Exact Mass433.96
IUPAC NameN-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1I
InChIInChI=1S/C13H12ClIN4O3/c1-8-11(15)7-18(17-8)5-4-13(20)16-12-6-9(19(21)22)2-3-10(12)14/h2-3,6-7H,4-5H2,1H3,(H,16,20)
InChIKeyUTDBDMQLWCSUNK-UHFFFAOYSA-N
XLogP3.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

N-(2-chloro-5-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555815
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002
N-(2-chloro-5-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522188
N-(2-chloro-5-nitrophenyl)-3-(5-methylpyrazol-1-yl)propanamide
CID 19569884
3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 19565789
N-(2-chloro-5-nitrophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526489
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19549945
N-(2-chloro-5-nitrophenyl)-4-hydroxybutanamide
CID 79200872
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862
3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 19539686
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (CID 19549927) is N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1I.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The InChIKey is UTDBDMQLWCSUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN4O3/c1-8-11(15)7-18(17-8)5-4-13(20)16-12-6-9(19(21)22)2-3-10(12)14/h2-3,6-7H,4-5H2,1H3,(H,16,20).
What are the key properties of N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide has a molecular weight of 434.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).