[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate

C14H13Cl2N5O4 — CID 19293822

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate
SMILESCCC(C(=O)O/N=C(\N)c1ccc(Cl)cc1Cl)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H13Cl2N5O4/c1-2-12(20-7-9(6-18-20)21(23)24)14(22)25-19-13(17)10-4-3-8(15)5-11(10)16/h3-7,12H,2H2,1H3,(H2,17,19)
InChIKeyHXDUVPIKDOYXFE-UHFFFAOYSA-N
MW386.20 g/mol
LogP2.91
Rot. Bonds6

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate (PubChem CID 19293822) has the molecular formula C14H13Cl2N5O4 and a molecular weight of 386.20 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate
PubChem CID19293822
Molecular FormulaC14H13Cl2N5O4
Molecular Weight386.20 g/mol
Exact Mass385.03
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate
SMILESCCC(C(=O)O/N=C(\N)c1ccc(Cl)cc1Cl)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H13Cl2N5O4/c1-2-12(20-7-9(6-18-20)21(23)24)14(22)25-19-13(17)10-4-3-8(15)5-11(10)16/h3-7,12H,2H2,1H3,(H2,17,19)
InChIKeyHXDUVPIKDOYXFE-UHFFFAOYSA-N
XLogP2.91
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 52.91
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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Related Compounds

2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-chloropyrazol-1-yl)acetate
CID 19293792
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 19292128
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551552
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19292107
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one
CID 62017114
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551695
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate (CID 19293822) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate is CCC(C(=O)O/N=C(\N)c1ccc(Cl)cc1Cl)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate?
The InChIKey is HXDUVPIKDOYXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O4/c1-2-12(20-7-9(6-18-20)21(23)24)14(22)25-19-13(17)10-4-3-8(15)5-11(10)16/h3-7,12H,2H2,1H3,(H2,17,19).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate has a molecular weight of 386.20 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate is sourced from PubChem (CID 19293822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).