3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide

C17H16ClF3N4O4 — CID 19555951

IUPAC3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C17H16ClF3N4O4/c1-29-12-8-10(25(27)28)4-5-11(12)22-13(26)6-7-24-15(9-2-3-9)14(18)16(23-24)17(19,20)21/h4-5,8-9H,2-3,6-7H2,1H3,(H,22,26)
InChIKeyUKEUPBDUAIWVMM-UHFFFAOYSA-N
MW432.79 g/mol
LogP4.38
Rot. Bonds7

About 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide (PubChem CID 19555951) has the molecular formula C17H16ClF3N4O4 and a molecular weight of 432.79 g/mol. Its IUPAC name is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
PubChem CID19555951
Molecular FormulaC17H16ClF3N4O4
Molecular Weight432.79 g/mol
Exact Mass432.08
IUPAC Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C17H16ClF3N4O4/c1-29-12-8-10(25(27)28)4-5-11(12)22-13(26)6-7-24-15(9-2-3-9)14(18)16(23-24)17(19,20)21/h4-5,8-9H,2-3,6-7H2,1H3,(H,22,26)
InChIKeyUKEUPBDUAIWVMM-UHFFFAOYSA-N
XLogP4.38
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 54.38
H-Bond Donors ≤ 51
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-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19527066
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 19527281
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19527030
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4771428
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002
3-(4-chloropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19542063
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
3-(6-azaspiro[3.4]octan-6-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 99815045
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride
CID 120776285
ethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-methylpyrazole-4-carboxylate
CID 19556113
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methoxybenzamide
CID 19323971

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide (CID 19555951) is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The InChIKey is UKEUPBDUAIWVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O4/c1-29-12-8-10(25(27)28)4-5-11(12)22-13(26)6-7-24-15(9-2-3-9)14(18)16(23-24)17(19,20)21/h4-5,8-9H,2-3,6-7H2,1H3,(H,22,26).
What are the key properties of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide has a molecular weight of 432.79 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 19555951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).