(3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide

C20H30BrN3O — CID 98336452

IUPAC(3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide
SMILESCc1nn(CCCNC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc1Br
InChIInChI=1S/C20H30BrN3O/c1-14-16(21)10-24(23-14)6-4-5-22-17(25)20-9-15-7-18(2,12-20)11-19(3,8-15)13-20/h10,15H,4-9,11-13H2,1-3H3,(H,22,25)/t15?,18-,19-,20?/m0/s1
InChIKeyZFDPCLGLJNEPEA-DSOJJBLGSA-N
MW408.38 g/mol
LogP4.46
Rot. Bonds5

About (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide

(3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide (PubChem CID 98336452) has the molecular formula C20H30BrN3O and a molecular weight of 408.38 g/mol. Its IUPAC name is (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide
PubChem CID98336452
Molecular FormulaC20H30BrN3O
Molecular Weight408.38 g/mol
Exact Mass407.16
IUPAC Name(3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide
SMILESCc1nn(CCCNC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc1Br
InChIInChI=1S/C20H30BrN3O/c1-14-16(21)10-24(23-14)6-4-5-22-17(25)20-9-15-7-18(2,12-20)11-19(3,8-15)13-20/h10,15H,4-9,11-13H2,1-3H3,(H,22,25)/t15?,18-,19-,20?/m0/s1
InChIKeyZFDPCLGLJNEPEA-DSOJJBLGSA-N
XLogP4.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide (CID 98336452) is (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide is Cc1nn(CCCNC(=O)C23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc1Br.
What is the InChIKey of (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is ZFDPCLGLJNEPEA-DSOJJBLGSA-N. The full InChI is InChI=1S/C20H30BrN3O/c1-14-16(21)10-24(23-14)6-4-5-22-17(25)20-9-15-7-18(2,12-20)11-19(3,8-15)13-20/h10,15H,4-9,11-13H2,1-3H3,(H,22,25)/t15?,18-,19-,20?/m0/s1.
What are the key properties of (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide?
(3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 98336452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).