2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide

C15H14F3N5O4 — CID 4150442

IUPAC2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESCOc1nn(C(C)C(=O)NN=Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3N5O4/c1-9(22-8-12(23(25)26)14(21-22)27-2)13(24)20-19-7-10-3-5-11(6-4-10)15(16,17)18/h3-9H,1-2H3,(H,20,24)
InChIKeySEBXPAQCTJHAHE-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.53
Rot. Bonds6

About 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide

2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide (PubChem CID 4150442) has the molecular formula C15H14F3N5O4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
PubChem CID4150442
Molecular FormulaC15H14F3N5O4
Molecular Weight385.30 g/mol
Exact Mass385.10
IUPAC Name2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESCOc1nn(C(C)C(=O)NN=Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3N5O4/c1-9(22-8-12(23(25)26)14(21-22)27-2)13(24)20-19-7-10-3-5-11(6-4-10)15(16,17)18/h3-9H,1-2H3,(H,20,24)
InChIKeySEBXPAQCTJHAHE-UHFFFAOYSA-N
XLogP2.53
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 4113351
(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 1028331
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 171131091
N-[3-(furan-2-yl)prop-2-enylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 6796110
(2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 28839299
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2955227
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
CID 42561442

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide (CID 4150442) is 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The canonical SMILES for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide is COc1nn(C(C)C(=O)NN=Cc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The InChIKey is SEBXPAQCTJHAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O4/c1-9(22-8-12(23(25)26)14(21-22)27-2)13(24)20-19-7-10-3-5-11(6-4-10)15(16,17)18/h3-9H,1-2H3,(H,20,24).
What are the key properties of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide has a molecular weight of 385.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 4150442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).