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

C11H12FN7O3 — CID 171131043

IUPACN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCCn1ncc(C=NNC(=O)c2nn(C)cc2[N+](=O)[O-])c1F
InChIInChI=1S/C11H12FN7O3/c1-3-18-10(12)7(5-14-18)4-13-15-11(20)9-8(19(21)22)6-17(2)16-9/h4-6H,3H2,1-2H3,(H,15,20)
InChIKeyMQYWAAWIAUGKBM-UHFFFAOYSA-N
MW309.26 g/mol
LogP0.45
Rot. Bonds5

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

N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 171131043) has the molecular formula C11H12FN7O3 and a molecular weight of 309.26 g/mol. Its IUPAC name is N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID171131043
Molecular FormulaC11H12FN7O3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCCn1ncc(C=NNC(=O)c2nn(C)cc2[N+](=O)[O-])c1F
InChIInChI=1S/C11H12FN7O3/c1-3-18-10(12)7(5-14-18)4-13-15-11(20)9-8(19(21)22)6-17(2)16-9/h4-6H,3H2,1-2H3,(H,15,20)
InChIKeyMQYWAAWIAUGKBM-UHFFFAOYSA-N
XLogP0.45
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 50.45
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-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (CID 171131043) is N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is CCn1ncc(C=NNC(=O)c2nn(C)cc2[N+](=O)[O-])c1F.
What is the InChIKey of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is MQYWAAWIAUGKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN7O3/c1-3-18-10(12)7(5-14-18)4-13-15-11(20)9-8(19(21)22)6-17(2)16-9/h4-6H,3H2,1-2H3,(H,15,20).
What are the key properties of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 309.26 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 171131043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).