N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

C17H18F4N4O4 — CID 19283069

IUPACN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C17H18F4N4O4/c1-11-7-14(25(27)28)23-24(11)6-5-22-15(26)13-4-2-3-12(8-13)9-29-10-17(20,21)16(18)19/h2-4,7-8,16H,5-6,9-10H2,1H3,(H,22,26)
InChIKeyPQOGCEYCIRPTFJ-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.95
Rot. Bonds10

About N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (PubChem CID 19283069) has the molecular formula C17H18F4N4O4 and a molecular weight of 418.35 g/mol. Its IUPAC name is N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
PubChem CID19283069
Molecular FormulaC17H18F4N4O4
Molecular Weight418.35 g/mol
Exact Mass418.13
IUPAC NameN-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C17H18F4N4O4/c1-11-7-14(25(27)28)23-24(11)6-5-22-15(26)13-4-2-3-12(8-13)9-29-10-17(20,21)16(18)19/h2-4,7-8,16H,5-6,9-10H2,1H3,(H,22,26)
InChIKeyPQOGCEYCIRPTFJ-UHFFFAOYSA-N
XLogP2.95
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.95
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[4-(5-methyl-3-nitro-1H-pyrazol-1-YL)butanamido]benzoate
CID 5054321
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(methoxymethyl)benzamide
CID 30954909
[2-(2-Fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 1342296
methyl 2-{[(5-methyl-3-nitro-1H-pyrazol-1-yl)acetyl]amino}benzoate
CID 749617
N-methyl-N-[(1-methylpyrazol-5-yl)methyl]{3-[(2,2,3,3-tetrafluoropropoxy)methy l]phenyl}carboxamide
CID 4867323
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19281969
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19281986
3-(2,2,3,3-tetrafluoropropoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282185
3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282201
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19282454
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19283086
4-(difluoromethoxy)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]benzamide
CID 19283108

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The IUPAC name of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (CID 19283069) is N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.
What is the SMILES notation for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The canonical SMILES for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The InChIKey is PQOGCEYCIRPTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O4/c1-11-7-14(25(27)28)23-24(11)6-5-22-15(26)13-4-2-3-12(8-13)9-29-10-17(20,21)16(18)19/h2-4,7-8,16H,5-6,9-10H2,1H3,(H,22,26).
What are the key properties of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide has a molecular weight of 418.35 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is sourced from PubChem (CID 19283069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).