[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate

C18H25N5O4 — CID 19590541

IUPAC[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate
SMILESCc1nn(C/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O4/c1-10-16(23(25)26)11(2)22(20-10)9-15(19)21-27-17(24)18-6-12-3-13(7-18)5-14(4-12)8-18/h12-14H,3-9H2,1-2H3,(H2,19,21)
InChIKeyHFDINDKBZYXLKL-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.44
Rot. Bonds5

About [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate

[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate (PubChem CID 19590541) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate
PubChem CID19590541
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate
SMILESCc1nn(C/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O4/c1-10-16(23(25)26)11(2)22(20-10)9-15(19)21-27-17(24)18-6-12-3-13(7-18)5-14(4-12)8-18/h12-14H,3-9H2,1-2H3,(H2,19,21)
InChIKeyHFDINDKBZYXLKL-UHFFFAOYSA-N
XLogP2.44
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.44
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 [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate?
The IUPAC name of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate (CID 19590541) is [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate.
What is the SMILES notation for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate?
The canonical SMILES for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate is Cc1nn(C/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate?
The InChIKey is HFDINDKBZYXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-10-16(23(25)26)11(2)22(20-10)9-15(19)21-27-17(24)18-6-12-3-13(7-18)5-14(4-12)8-18/h12-14H,3-9H2,1-2H3,(H2,19,21).
What are the key properties of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate?
[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] adamantane-1-carboxylate is sourced from PubChem (CID 19590541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).