2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone

C24H23FN4O — CID 58034056

IUPAC2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone
SMILES[C-]#[N+]c1ccc(CC2CCC(C(=O)Cc3ccn(-c4ccccc4F)n3)CC2)nc1
InChIInChI=1S/C24H23FN4O/c1-26-21-11-10-19(27-16-21)14-17-6-8-18(9-7-17)24(30)15-20-12-13-29(28-20)23-5-3-2-4-22(23)25/h2-5,10-13,16-18H,6-9,14-15H2
InChIKeyMRNWWQFEGVYYAC-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.12
Rot. Bonds6

About 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone

2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone (PubChem CID 58034056) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone
PubChem CID58034056
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone
SMILES[C-]#[N+]c1ccc(CC2CCC(C(=O)Cc3ccn(-c4ccccc4F)n3)CC2)nc1
InChIInChI=1S/C24H23FN4O/c1-26-21-11-10-19(27-16-21)14-17-6-8-18(9-7-17)24(30)15-20-12-13-29(28-20)23-5-3-2-4-22(23)25/h2-5,10-13,16-18H,6-9,14-15H2
InChIKeyMRNWWQFEGVYYAC-UHFFFAOYSA-N
XLogP5.12
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide
CID 155552934
(E)-1-phenyl-3-(1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl)prop-2-en-1-one
CID 5337381
(E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 9026844
(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)(phenyl)methanone
CID 45484928
N-(2-fluorophenyl)-N-[1-(2-pyrazol-1-ylethyl)-4-pyridin-2-ylpiperidin-4-yl]propanamide
CID 14330517
1-[1-[2-(4-Fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-one
CID 68230044
[2-(4-Fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-phenylmethanone
CID 134851224
[2-(4-Fluorophenyl)-4-methylpyrazolo[1,5-a]pyridin-3-yl]-phenylmethanone
CID 134851462
(E)-1-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 6271099
(2,5-difluorophenyl){1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone
CID 45173527
cyclopropyl[4-(3-pyrazin-2-yl-1H-pyrazol-1-yl)phenyl]methanone
CID 50982201
2-(4-fluorophenyl)-N-((1-methyl-5-(pyridin-2-yl)-1H-pyrazol-3-yl)methyl)acetamide
CID 71797615

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone?
The IUPAC name of 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone (CID 58034056) is 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone.
What is the SMILES notation for 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone?
The canonical SMILES for 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone is [C-]#[N+]c1ccc(CC2CCC(C(=O)Cc3ccn(-c4ccccc4F)n3)CC2)nc1.
What is the InChIKey of 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone?
The InChIKey is MRNWWQFEGVYYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-26-21-11-10-19(27-16-21)14-17-6-8-18(9-7-17)24(30)15-20-12-13-29(28-20)23-5-3-2-4-22(23)25/h2-5,10-13,16-18H,6-9,14-15H2.
What are the key properties of 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone?
2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone has a molecular weight of 402.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone is sourced from PubChem (CID 58034056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).