N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C16H18F2N4O4 — CID 19557852

IUPACN-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H18F2N4O4/c1-9-8-12(26-16(17)18)4-5-13(9)19-14(23)6-7-21-11(3)15(22(24)25)10(2)20-21/h4-5,8,16H,6-7H2,1-3H3,(H,19,23)
InChIKeyPOIMNMRLXRDXAC-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.35
Rot. Bonds7

About N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19557852) has the molecular formula C16H18F2N4O4 and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19557852
Molecular FormulaC16H18F2N4O4
Molecular Weight368.34 g/mol
Exact Mass368.13
IUPAC NameN-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H18F2N4O4/c1-9-8-12(26-16(17)18)4-5-13(9)19-14(23)6-7-21-11(3)15(22(24)25)10(2)20-21/h4-5,8,16H,6-7H2,1-3H3,(H,19,23)
InChIKeyPOIMNMRLXRDXAC-UHFFFAOYSA-N
XLogP3.35
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.35
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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530598
N-[4-(difluoromethoxy)-2-methylphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516634
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515829
methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19557921
N-[4-(difluoromethoxy)-2-methylphenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472160
N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 4988281
N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-2-methylphenyl]propanamide
CID 19556346

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19557852) is N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1cc(OC(F)F)ccc1NC(=O)CCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is POIMNMRLXRDXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O4/c1-9-8-12(26-16(17)18)4-5-13(9)19-14(23)6-7-21-11(3)15(22(24)25)10(2)20-21/h4-5,8,16H,6-7H2,1-3H3,(H,19,23).
What are the key properties of N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 368.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19557852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).