N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide

C19H24N6O3 — CID 4768986

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H24N6O3/c26-18(3-5-23-4-2-17(22-23)25(27)28)20-16-1-6-24(21-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-2,4,6,13-15H,3,5,7-12H2,(H,20,21,26)
InChIKeyVNDMJCNRRWDRRR-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.94
Rot. Bonds6

About N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide

N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 4768986) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID4768986
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H24N6O3/c26-18(3-5-23-4-2-17(22-23)25(27)28)20-16-1-6-24(21-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-2,4,6,13-15H,3,5,7-12H2,(H,20,21,26)
InChIKeyVNDMJCNRRWDRRR-UHFFFAOYSA-N
XLogP2.94
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.94
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-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide (CID 4768986) is N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide is O=C(CCn1ccc([N+](=O)[O-])n1)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is VNDMJCNRRWDRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c26-18(3-5-23-4-2-17(22-23)25(27)28)20-16-1-6-24(21-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-2,4,6,13-15H,3,5,7-12H2,(H,20,21,26).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 384.44 g/mol, XLogP of 2.94, 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-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4768986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).