3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide

C25H28BrN5O — CID 19282701

IUPAC3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NCCn1cc(Br)cn1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28BrN5O/c26-20-14-28-30(15-20)7-6-27-24(32)22-16-31(21-4-2-1-3-5-21)29-23(22)25-11-17-8-18(12-25)10-19(9-17)13-25/h1-5,14-19H,6-13H2,(H,27,32)
InChIKeyZBACULFDFZAFGH-UHFFFAOYSA-N
MW494.44 g/mol
LogP4.73
Rot. Bonds6

About 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19282701) has the molecular formula C25H28BrN5O and a molecular weight of 494.44 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID19282701
Molecular FormulaC25H28BrN5O
Molecular Weight494.44 g/mol
Exact Mass493.15
IUPAC Name3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NCCn1cc(Br)cn1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28BrN5O/c26-20-14-28-30(15-20)7-6-27-24(32)22-16-31(21-4-2-1-3-5-21)29-23(22)25-11-17-8-18(12-25)10-19(9-17)13-25/h1-5,14-19H,6-13H2,(H,27,32)
InChIKeyZBACULFDFZAFGH-UHFFFAOYSA-N
XLogP4.73
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-adamantyl)-N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 19473709
3-(1-adamantyl)-N-[3-(3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19297920
3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19473781
3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
CID 19473857
3-(1-adamantyl)-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19396150
3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19287426
3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
3-(1-adamantyl)-N-(4-cyano-1-methylpyrazol-5-yl)-1-phenylpyrazole-4-carboxamide
CID 19473841
3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473788
3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19473825
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide (CID 19282701) is 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide is O=C(NCCn1cc(Br)cn1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZBACULFDFZAFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O/c26-20-14-28-30(15-20)7-6-27-24(32)22-16-31(21-4-2-1-3-5-21)29-23(22)25-11-17-8-18(12-25)10-19(9-17)13-25/h1-5,14-19H,6-13H2,(H,27,32).
What are the key properties of 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 494.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19282701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).