N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

C23H27ClFN3O — CID 8892855

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27ClFN3O/c1-13-20(21(24)28(27-13)19-5-3-18(25)4-6-19)22(29)26-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-12H2,1-2H3,(H,26,29)/t14-,15?,16?,17?,23?/m0/s1
InChIKeyCQBCWZQFHWXSJU-NSDYXAQKSA-N
MW415.94 g/mol
LogP5.31
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (PubChem CID 8892855) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
PubChem CID8892855
Molecular FormulaC23H27ClFN3O
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27ClFN3O/c1-13-20(21(24)28(27-13)19-5-3-18(25)4-6-19)22(29)26-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-12H2,1-2H3,(H,26,29)/t14-,15?,16?,17?,23?/m0/s1
InChIKeyCQBCWZQFHWXSJU-NSDYXAQKSA-N
XLogP5.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (CID 8892855) is N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is CQBCWZQFHWXSJU-NSDYXAQKSA-N. The full InChI is InChI=1S/C23H27ClFN3O/c1-13-20(21(24)28(27-13)19-5-3-18(25)4-6-19)22(29)26-14(2)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-12H2,1-2H3,(H,26,29)/t14-,15?,16?,17?,23?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 415.94 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 8892855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).