N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C22H24FN3O — CID 46972814

IUPACN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)C1CC2C=CC1C21CC1
InChIInChI=1S/C22H24FN3O/c1-13-19(14(2)26(25-13)17-6-4-16(23)5-7-17)12-24-21(27)18-11-15-3-8-20(18)22(15)9-10-22/h3-8,15,18,20H,9-12H2,1-2H3,(H,24,27)
InChIKeyQHCPPUOIEZOESK-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.85
Rot. Bonds4

About N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 46972814) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID46972814
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)C1CC2C=CC1C21CC1
InChIInChI=1S/C22H24FN3O/c1-13-19(14(2)26(25-13)17-6-4-16(23)5-7-17)12-24-21(27)18-11-15-3-8-20(18)22(15)9-10-22/h3-8,15,18,20H,9-12H2,1-2H3,(H,24,27)
InChIKeyQHCPPUOIEZOESK-UHFFFAOYSA-N
XLogP3.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 118775927
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 154571332
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907001
N-[[1-(dimethylamino)cyclopentyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55912090
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514464
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 131944912
2-(ethylamino)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]pyrimidine-5-carboxamide
CID 72856313
(3R,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919686
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 42406987
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 118782252
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 46972814) is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)C1CC2C=CC1C21CC1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is QHCPPUOIEZOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-13-19(14(2)26(25-13)17-6-4-16(23)5-7-17)12-24-21(27)18-11-15-3-8-20(18)22(15)9-10-22/h3-8,15,18,20H,9-12H2,1-2H3,(H,24,27).
What are the key properties of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 365.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 46972814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).