N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide

C19H22FN3O — CID 98774835

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1ccn(-c2ccccc2F)n1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H22FN3O/c1-12(15-11-13-6-7-14(15)10-13)21-19(24)17-8-9-23(22-17)18-5-3-2-4-16(18)20/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,21,24)/t12-,13-,14-,15+/m0/s1
InChIKeyPKCIEZZCMBMGPU-ZQDZILKHSA-N
MW327.40 g/mol
LogP3.57
Rot. Bonds4

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 98774835) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide
PubChem CID98774835
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1ccn(-c2ccccc2F)n1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H22FN3O/c1-12(15-11-13-6-7-14(15)10-13)21-19(24)17-8-9-23(22-17)18-5-3-2-4-16(18)20/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,21,24)/t12-,13-,14-,15+/m0/s1
InChIKeyPKCIEZZCMBMGPU-ZQDZILKHSA-N
XLogP3.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 119213154
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750861
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279628
1-(2-fluorophenyl)-N'-(2-methylpropanoyl)pyrazole-3-carbohydrazide
CID 78863955
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112798191
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]quinoxaline-2-carboxamide
CID 98487912
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98331341
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-fluoropyridine-4-carboxamide
CID 113240764
1-(2-fluorophenyl)-N-[2-(methylamino)propyl]pyrazole-3-carboxamide
CID 120827733
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 98284311
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 98297172
1-(2-fluorophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-3-carboxamide
CID 75466680

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide (CID 98774835) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide is C[C@H](NC(=O)c1ccn(-c2ccccc2F)n1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is PKCIEZZCMBMGPU-ZQDZILKHSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-12(15-11-13-6-7-14(15)10-13)21-19(24)17-8-9-23(22-17)18-5-3-2-4-16(18)20/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,21,24)/t12-,13-,14-,15+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 327.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 98774835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).