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

C12H14FN7O3 — CID 171131054

IUPAC1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2cnn(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)
InChIKeyCLWOASFIPUBNKW-UHFFFAOYSA-N
MW323.29 g/mol
LogP0.93
Rot. Bonds6

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

1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide (PubChem CID 171131054) has the molecular formula C12H14FN7O3 and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide
PubChem CID171131054
Molecular FormulaC12H14FN7O3
Molecular Weight323.29 g/mol
Exact Mass323.11
IUPAC Name1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2cnn(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)
InChIKeyCLWOASFIPUBNKW-UHFFFAOYSA-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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Related Compounds

(3,5-Dimethyl-1-pyrazolyl)-(2-ethyl-4-nitro-3-pyrazolyl)methanone
CID 832013
4-chloro-1-ethyl-N'-[3-(4-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide
CID 1000166
1-ethyl-4-nitro-5-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 831955
(1-methyl-4-nitro-1H-pyrazol-3-yl)(1H-pyrazol-1-yl)methanone
CID 674662
(3,5-Dimethylpyrazol-1-yl)-(2-methyl-4-nitropyrazol-3-yl)methanone
CID 671872
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-4-nitropyrazole-3-carboxamide
CID 698777
1-ethyl-4-nitro-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 844748
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitro-N,1-dimethyl-1H-pyrazole-3-carboxamide
CID 844685
N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-nitro-1-methyl-1H-pyrazole-3-carboxamide
CID 831427
1-Methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 1255557
1-methyl-4-nitro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 703689
(4-bromo-1H-pyrazol-1-yl)(1-methyl-4-nitro-1H-pyrazol-3-yl)methanone
CID 1253023

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide (CID 171131054) is 1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2cnn(CC)c2F)n1.
What is the InChIKey of 1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The InChIKey is CLWOASFIPUBNKW-UHFFFAOYSA-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).
What are the key properties of 1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide?
1-ethyl-N-[(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-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 171131054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).