N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C13H16FN7O4 — CID 171131091

IUPACN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(C=NNC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)c1F
InChIInChI=1S/C13H16FN7O4/c1-4-19-11(14)9(6-16-19)5-15-17-12(22)8(2)20-7-10(21(23)24)13(18-20)25-3/h5-8H,4H2,1-3H3,(H,17,22)
InChIKeyAMWSIWJXIOVGTE-UHFFFAOYSA-N
MW353.31 g/mol
LogP0.87
Rot. Bonds7

About N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 171131091) has the molecular formula C13H16FN7O4 and a molecular weight of 353.31 g/mol. Its IUPAC name is N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID171131091
Molecular FormulaC13H16FN7O4
Molecular Weight353.31 g/mol
Exact Mass353.12
IUPAC NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(C=NNC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)c1F
InChIInChI=1S/C13H16FN7O4/c1-4-19-11(14)9(6-16-19)5-15-17-12(22)8(2)20-7-10(21(23)24)13(18-20)25-3/h5-8H,4H2,1-3H3,(H,17,22)
InChIKeyAMWSIWJXIOVGTE-UHFFFAOYSA-N
XLogP0.87
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 1028331
(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 4150442
N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 4113351
(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
N-[3-(furan-2-yl)prop-2-enylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 6796110
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056007
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528404
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 124849162
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 171131091) is N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is CCn1ncc(C=NNC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)c1F.
What is the InChIKey of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is AMWSIWJXIOVGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN7O4/c1-4-19-11(14)9(6-16-19)5-15-17-12(22)8(2)20-7-10(21(23)24)13(18-20)25-3/h5-8H,4H2,1-3H3,(H,17,22).
What are the key properties of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 353.31 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 171131091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).