N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine

C11H12ClN5O2S — CID 46368492

IUPACN-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESC/C(=N/Nc1c([N+](=O)[O-])c(C)nn1C)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClN5O2S/c1-6(8-4-5-9(12)20-8)13-14-11-10(17(18)19)7(2)15-16(11)3/h4-5,14H,1-3H3/b13-6-
InChIKeyVQBNXNFKOYAZHM-MLPAPPSSSA-N
MW313.77 g/mol
LogP3.19
Rot. Bonds4

About N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 46368492) has the molecular formula C11H12ClN5O2S and a molecular weight of 313.77 g/mol. Its IUPAC name is N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID46368492
Molecular FormulaC11H12ClN5O2S
Molecular Weight313.77 g/mol
Exact Mass313.04
IUPAC NameN-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESC/C(=N/Nc1c([N+](=O)[O-])c(C)nn1C)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClN5O2S/c1-6(8-4-5-9(12)20-8)13-14-11-10(17(18)19)7(2)15-16(11)3/h4-5,14H,1-3H3/b13-6-
InChIKeyVQBNXNFKOYAZHM-MLPAPPSSSA-N
XLogP3.19
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 46368492) is N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine is C/C(=N/Nc1c([N+](=O)[O-])c(C)nn1C)c1ccc(Cl)s1.
What is the InChIKey of N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is VQBNXNFKOYAZHM-MLPAPPSSSA-N. The full InChI is InChI=1S/C11H12ClN5O2S/c1-6(8-4-5-9(12)20-8)13-14-11-10(17(18)19)7(2)15-16(11)3/h4-5,14H,1-3H3/b13-6-.
What are the key properties of N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 313.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 46368492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).