[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate

C14H12F3N5O4 — CID 2743695

IUPAC[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)ON=C(N)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F3N5O4/c1-7-10(22(24)25)11(21(2)19-7)13(23)26-20-12(18)8-3-5-9(6-4-8)14(15,16)17/h3-6H,1-2H3,(H2,18,20)
InChIKeyMMSHSNAQLCIPRD-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.13
Rot. Bonds4

About [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate

[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate (PubChem CID 2743695) has the molecular formula C14H12F3N5O4 and a molecular weight of 371.28 g/mol. Its IUPAC name is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
PubChem CID2743695
Molecular FormulaC14H12F3N5O4
Molecular Weight371.28 g/mol
Exact Mass371.08
IUPAC Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)ON=C(N)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F3N5O4/c1-7-10(22(24)25)11(21(2)19-7)13(23)26-20-12(18)8-3-5-9(6-4-8)14(15,16)17/h3-6H,1-2H3,(H2,18,20)
InChIKeyMMSHSNAQLCIPRD-UHFFFAOYSA-N
XLogP2.13
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The IUPAC name of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate (CID 2743695) is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate.
What is the SMILES notation for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The canonical SMILES for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate is Cc1nn(C)c(C(=O)ON=C(N)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The InChIKey is MMSHSNAQLCIPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O4/c1-7-10(22(24)25)11(21(2)19-7)13(23)26-20-12(18)8-3-5-9(6-4-8)14(15,16)17/h3-6H,1-2H3,(H2,18,20).
What are the key properties of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1,3-dimethyl-4-nitropyrazole-5-carboxylate is sourced from PubChem (CID 2743695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).