3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide

C26H35N3O2 — CID 19473857

IUPAC3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O2/c1-18(2)31-10-6-9-27-25(30)23-17-29(22-7-4-3-5-8-22)28-24(23)26-14-19-11-20(15-26)13-21(12-19)16-26/h3-5,7-8,17-21H,6,9-16H2,1-2H3,(H,27,30)
InChIKeyGCIQUUOYMSFXOV-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.89
Rot. Bonds8

About 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide

3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide (PubChem CID 19473857) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
PubChem CID19473857
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O2/c1-18(2)31-10-6-9-27-25(30)23-17-29(22-7-4-3-5-8-22)28-24(23)26-14-19-11-20(15-26)13-21(12-19)16-26/h3-5,7-8,17-21H,6,9-16H2,1-2H3,(H,27,30)
InChIKeyGCIQUUOYMSFXOV-UHFFFAOYSA-N
XLogP4.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19282701
3-(1-adamantyl)-N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 19473709
3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
3-(1-adamantyl)-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19396150
ethyl (2R)-2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-3-sulfanylpropanoate
CID 19473673
3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19473825
3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19473710
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
CID 19473874
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide (CID 19473857) is 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide is CC(C)OCCCNC(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide?
The InChIKey is GCIQUUOYMSFXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-18(2)31-10-6-9-27-25(30)23-17-29(22-7-4-3-5-8-22)28-24(23)26-14-19-11-20(15-26)13-21(12-19)16-26/h3-5,7-8,17-21H,6,9-16H2,1-2H3,(H,27,30).
What are the key properties of 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide?
3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 19473857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).