1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide

C12H14FN7O3 — CID 124842613

IUPAC1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2cnn(CC)c2F)n1
InChIInChI=1S/C12H14FN7O3/c1-3-18-7-9(20(22)23)10(17-18)12(21)16-14-5-8-6-15-19(4-2)11(8)13/h5-7H,3-4H2,1-2H3,(H,16,21)/b14-5-
InChIKeyCLWOASFIPUBNKW-RZNTYIFUSA-N
MW323.29 g/mol
LogP0.93
Rot. Bonds6

About 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide

1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide (PubChem CID 124842613) has the molecular formula C12H14FN7O3 and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide
PubChem CID124842613
Molecular FormulaC12H14FN7O3
Molecular Weight323.29 g/mol
Exact Mass323.11
IUPAC Name1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2cnn(CC)c2F)n1
InChIInChI=1S/C12H14FN7O3/c1-3-18-7-9(20(22)23)10(17-18)12(21)16-14-5-8-6-15-19(4-2)11(8)13/h5-7H,3-4H2,1-2H3,(H,16,21)/b14-5-
InChIKeyCLWOASFIPUBNKW-RZNTYIFUSA-N
XLogP0.93
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 50.93
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 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide (CID 124842613) is 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2cnn(CC)c2F)n1.
What is the InChIKey of 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The InChIKey is CLWOASFIPUBNKW-RZNTYIFUSA-N. The full InChI is InChI=1S/C12H14FN7O3/c1-3-18-7-9(20(22)23)10(17-18)12(21)16-14-5-8-6-15-19(4-2)11(8)13/h5-7H,3-4H2,1-2H3,(H,16,21)/b14-5-.
What are the key properties of 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide?
1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide has a molecular weight of 323.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 124842613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).