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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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).