N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide

C18H22Br2N6O — CID 19282725

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(NCCn1cc(Br)cn1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C18H22Br2N6O/c19-14-8-23-25(9-14)2-1-21-15(27)17-4-12-3-13(5-17)7-18(6-12,10-17)26-11-22-16(20)24-26/h8-9,11-13H,1-7,10H2,(H,21,27)
InChIKeyGNIDQOTXDOMJGQ-UHFFFAOYSA-N
MW498.22 g/mol
LogP3.11
Rot. Bonds5

About N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 19282725) has the molecular formula C18H22Br2N6O and a molecular weight of 498.22 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID19282725
Molecular FormulaC18H22Br2N6O
Molecular Weight498.22 g/mol
Exact Mass496.02
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(NCCn1cc(Br)cn1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C18H22Br2N6O/c19-14-8-23-25(9-14)2-1-21-15(27)17-4-12-3-13(5-17)7-18(6-12,10-17)26-11-22-16(20)24-26/h8-9,11-13H,1-7,10H2,(H,21,27)
InChIKeyGNIDQOTXDOMJGQ-UHFFFAOYSA-N
XLogP3.11
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 19282725) is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(NCCn1cc(Br)cn1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is GNIDQOTXDOMJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N6O/c19-14-8-23-25(9-14)2-1-21-15(27)17-4-12-3-13(5-17)7-18(6-12,10-17)26-11-22-16(20)24-26/h8-9,11-13H,1-7,10H2,(H,21,27).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 498.22 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 19282725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).