N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

C16H17F2N5O5 — CID 4773825

IUPACN-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(C=NNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)ccc1OC(F)F
InChIInChI=1S/C16H17F2N5O5/c1-10(8-22-9-12(7-20-22)23(25)26)15(24)21-19-6-11-3-4-13(28-16(17)18)14(5-11)27-2/h3-7,9-10,16H,8H2,1-2H3,(H,21,24)
InChIKeyJHHSKIDZKXTTSM-UHFFFAOYSA-N
MW397.34 g/mol
LogP2.19
Rot. Bonds9

About N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 4773825) has the molecular formula C16H17F2N5O5 and a molecular weight of 397.34 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID4773825
Molecular FormulaC16H17F2N5O5
Molecular Weight397.34 g/mol
Exact Mass397.12
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(C=NNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)ccc1OC(F)F
InChIInChI=1S/C16H17F2N5O5/c1-10(8-22-9-12(7-20-22)23(25)26)15(24)21-19-6-11-3-4-13(28-16(17)18)14(5-11)27-2/h3-7,9-10,16H,8H2,1-2H3,(H,21,24)
InChIKeyJHHSKIDZKXTTSM-UHFFFAOYSA-N
XLogP2.19
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 4773825) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is COc1cc(C=NNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is JHHSKIDZKXTTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O5/c1-10(8-22-9-12(7-20-22)23(25)26)15(24)21-19-6-11-3-4-13(28-16(17)18)14(5-11)27-2/h3-7,9-10,16H,8H2,1-2H3,(H,21,24).
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 397.34 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4773825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).