1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide

C19H19ClN10O2 — CID 6889245

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C
InChIInChI=1S/C19H19ClN10O2/c1-10(2)15-14(23-28-30(15)18-17(21)26-32-27-18)19(31)24-22-9-13-11(3)25-29(16(13)20)12-7-5-4-6-8-12/h4-10H,1-3H3,(H2,21,26)(H,24,31)/b22-9+
InChIKeyOOMWNICNULSRBH-LSFURLLWSA-N
MW454.88 g/mol
LogP2.27
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide (PubChem CID 6889245) has the molecular formula C19H19ClN10O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
PubChem CID6889245
Molecular FormulaC19H19ClN10O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C
InChIInChI=1S/C19H19ClN10O2/c1-10(2)15-14(23-28-30(15)18-17(21)26-32-27-18)19(31)24-22-9-13-11(3)25-29(16(13)20)12-7-5-4-6-8-12/h4-10H,1-3H3,(H2,21,26)(H,24,31)/b22-9+
InChIKeyOOMWNICNULSRBH-LSFURLLWSA-N
XLogP2.27
TPSA154.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide (CID 6889245) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The InChIKey is OOMWNICNULSRBH-LSFURLLWSA-N. The full InChI is InChI=1S/C19H19ClN10O2/c1-10(2)15-14(23-28-30(15)18-17(21)26-32-27-18)19(31)24-22-9-13-11(3)25-29(16(13)20)12-7-5-4-6-8-12/h4-10H,1-3H3,(H2,21,26)(H,24,31)/b22-9+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 454.88 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 6889245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).