(1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide

C18H23Br2N3O — CID 29055338

IUPAC(1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
SMILESC[C@]1(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)CC1(Br)Br
InChIInChI=1S/C18H23Br2N3O/c1-16(10-18(16,19)20)15(24)21-14-2-3-23(22-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,11-13H,4-10H2,1H3,(H,21,22,24)/t11?,12?,13?,16-,17?/m1/s1
InChIKeyDZMDEMIUKBMJOF-XPSVCEGCSA-N
MW457.21 g/mol
LogP4.64
Rot. Bonds3

About (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide

(1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide (PubChem CID 29055338) has the molecular formula C18H23Br2N3O and a molecular weight of 457.21 g/mol. Its IUPAC name is (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
PubChem CID29055338
Molecular FormulaC18H23Br2N3O
Molecular Weight457.21 g/mol
Exact Mass455.02
IUPAC Name(1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
SMILESC[C@]1(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)CC1(Br)Br
InChIInChI=1S/C18H23Br2N3O/c1-16(10-18(16,19)20)15(24)21-14-2-3-23(22-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,11-13H,4-10H2,1H3,(H,21,22,24)/t11?,12?,13?,16-,17?/m1/s1
InChIKeyDZMDEMIUKBMJOF-XPSVCEGCSA-N
XLogP4.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.21
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide (CID 29055338) is (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide is C[C@]1(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)CC1(Br)Br.
What is the InChIKey of (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
The InChIKey is DZMDEMIUKBMJOF-XPSVCEGCSA-N. The full InChI is InChI=1S/C18H23Br2N3O/c1-16(10-18(16,19)20)15(24)21-14-2-3-23(22-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,11-13H,4-10H2,1H3,(H,21,22,24)/t11?,12?,13?,16-,17?/m1/s1.
What are the key properties of (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide?
(1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide has a molecular weight of 457.21 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 29055338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).