N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide

C18H22N6O3 — CID 4247523

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1
InChIInChI=1S/C18H22N6O3/c1-22-10-14(24(26)27)16(21-22)17(25)19-15-2-3-23(20-15)18-7-11-4-12(8-18)6-13(5-11)9-18/h2-3,10-13H,4-9H2,1H3,(H,19,20,25)
InChIKeyDSDQUPWQEWGEMI-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.70
Rot. Bonds4

About N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 4247523) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID4247523
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1
InChIInChI=1S/C18H22N6O3/c1-22-10-14(24(26)27)16(21-22)17(25)19-15-2-3-23(20-15)18-7-11-4-12(8-18)6-13(5-11)9-18/h2-3,10-13H,4-9H2,1H3,(H,19,20,25)
InChIKeyDSDQUPWQEWGEMI-UHFFFAOYSA-N
XLogP2.70
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 4247523) is N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is DSDQUPWQEWGEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-22-10-14(24(26)27)16(21-22)17(25)19-15-2-3-23(20-15)18-7-11-4-12(8-18)6-13(5-11)9-18/h2-3,10-13H,4-9H2,1H3,(H,19,20,25).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4247523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).