N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

C22H25ClFN3O — CID 8923689

IUPACN-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25ClFN3O/c1-13-19(20(23)27(26-13)18-4-2-17(24)3-5-18)21(28)25-12-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-12H2,1H3,(H,25,28)
InChIKeyYABZLYVTIFDQGC-UHFFFAOYSA-N
MW401.91 g/mol
LogP4.92
Rot. Bonds4

About N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (PubChem CID 8923689) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
PubChem CID8923689
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC NameN-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25ClFN3O/c1-13-19(20(23)27(26-13)18-4-2-17(24)3-5-18)21(28)25-12-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-12H2,1H3,(H,25,28)
InChIKeyYABZLYVTIFDQGC-UHFFFAOYSA-N
XLogP4.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 6216508
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5-chloro-1-(4-fluorophenyl)-N,N-bis(2-methoxyethyl)-3-methylpyrazole-4-carboxamide
CID 55370769
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CID 8701464
5-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
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5-chloro-1-(4-fluorophenyl)-3-methyl-N'-(1H-pyrrole-2-carbonyl)pyrazole-4-carbohydrazide
CID 78813095
5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55664571
5-chloro-N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
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N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (CID 8923689) is N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is YABZLYVTIFDQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-13-19(20(23)27(26-13)18-4-2-17(24)3-5-18)21(28)25-12-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-12H2,1H3,(H,25,28).
What are the key properties of N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 401.91 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 8923689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).