N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C21H28N6O3 — CID 4772861

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H28N6O3/c1-13-20(27(29)30)14(2)25(23-13)5-4-19(28)22-18-3-6-26(24-18)21-10-15-7-16(11-21)9-17(8-15)12-21/h3,6,15-17H,4-5,7-12H2,1-2H3,(H,22,24,28)
InChIKeyDLFULPQKTLUZGB-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.56
Rot. Bonds6

About N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 4772861) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID4772861
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H28N6O3/c1-13-20(27(29)30)14(2)25(23-13)5-4-19(28)22-18-3-6-26(24-18)21-10-15-7-16(11-21)9-17(8-15)12-21/h3,6,15-17H,4-5,7-12H2,1-2H3,(H,22,24,28)
InChIKeyDLFULPQKTLUZGB-UHFFFAOYSA-N
XLogP3.56
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.56
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]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 4772861) is N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is DLFULPQKTLUZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-13-20(27(29)30)14(2)25(23-13)5-4-19(28)22-18-3-6-26(24-18)21-10-15-7-16(11-21)9-17(8-15)12-21/h3,6,15-17H,4-5,7-12H2,1-2H3,(H,22,24,28).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 412.49 g/mol, XLogP of 3.56, 6 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]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4772861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).