benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate

C23H19FN4O2 — CID 69409299

IUPACbenzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
SMILESNCc1c(-c2ccncc2)c(-c2ccc(F)cc2)nn1C(=O)OCc1ccccc1
InChIInChI=1S/C23H19FN4O2/c24-19-8-6-18(7-9-19)22-21(17-10-12-26-13-11-17)20(14-25)28(27-22)23(29)30-15-16-4-2-1-3-5-16/h1-13H,14-15,25H2
InChIKeyDBERQRVRUUJCCX-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.39
Rot. Bonds5

About benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate

benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate (PubChem CID 69409299) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
PubChem CID69409299
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Namebenzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
SMILESNCc1c(-c2ccncc2)c(-c2ccc(F)cc2)nn1C(=O)OCc1ccccc1
InChIInChI=1S/C23H19FN4O2/c24-19-8-6-18(7-9-19)22-21(17-10-12-26-13-11-17)20(14-25)28(27-22)23(29)30-15-16-4-2-1-3-5-16/h1-13H,14-15,25H2
InChIKeyDBERQRVRUUJCCX-UHFFFAOYSA-N
XLogP4.39
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
CID 23588927
6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid
CID 54007508
2-amino-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18674150
N-benzyl-1-ethyl-3-(4-fluorophenyl)-N-methyl-4-pyridin-4-ylpyrazole-5-carboxamide
CID 57467732
N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 18674111
N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-(4-hydroxyphenyl)acetamide
CID 18674103
1-[5-ethyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]butan-2-amine
CID 152648474
2-(2-chlorophenyl)-N-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18674061
2-[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethanol
CID 67014710
N-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18674047
1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-4-phenylbutan-1-ol
CID 24821523
2-amino-1-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-2H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]ethanone
CID 70108487

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate?
The IUPAC name of benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate (CID 69409299) is benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate?
The canonical SMILES for benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate is NCc1c(-c2ccncc2)c(-c2ccc(F)cc2)nn1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate?
The InChIKey is DBERQRVRUUJCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c24-19-8-6-18(7-9-19)22-21(17-10-12-26-13-11-17)20(14-25)28(27-22)23(29)30-15-16-4-2-1-3-5-16/h1-13H,14-15,25H2.
What are the key properties of benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate?
benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate is sourced from PubChem (CID 69409299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).