N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C14H15ClN4O4 — CID 167904761

IUPACN-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc(Cl)cc2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O4/c1-8-14(19(22)23)9(2)18(17-8)6-5-13(21)16-11-4-3-10(15)7-12(11)20/h3-4,7,20H,5-6H2,1-2H3,(H,16,21)
InChIKeyZKDGTFONJNBTFH-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.80
Rot. Bonds5

About N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 167904761) has the molecular formula C14H15ClN4O4 and a molecular weight of 338.75 g/mol. Its IUPAC name is N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID167904761
Molecular FormulaC14H15ClN4O4
Molecular Weight338.75 g/mol
Exact Mass338.08
IUPAC NameN-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc(Cl)cc2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O4/c1-8-14(19(22)23)9(2)18(17-8)6-5-13(21)16-11-4-3-10(15)7-12(11)20/h3-4,7,20H,5-6H2,1-2H3,(H,16,21)
InChIKeyZKDGTFONJNBTFH-UHFFFAOYSA-N
XLogP2.80
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19561632
N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557852
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16958453
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557862
N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 4988281
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-naphthalen-1-ylbutanamide
CID 46506016
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557865
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 167904761) is N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2ccc(Cl)cc2O)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is ZKDGTFONJNBTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4/c1-8-14(19(22)23)9(2)18(17-8)6-5-13(21)16-11-4-3-10(15)7-12(11)20/h3-4,7,20H,5-6H2,1-2H3,(H,16,21).
What are the key properties of N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 338.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 167904761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).