1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

C20H18F4N6O — CID 66738470

IUPAC1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)nc1)c1cn(-c2ccc(F)cc2)nc1C(F)(F)F
InChIInChI=1S/C20H18F4N6O/c21-13-1-4-15(5-2-13)30-12-16(18(28-30)20(22,23)24)19(31)27-14-3-6-17(26-11-14)29-9-7-25-8-10-29/h1-6,11-12,25H,7-10H2,(H,27,31)
InChIKeyAPTAMNDINUUXNN-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.09
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 66738470) has the molecular formula C20H18F4N6O and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID66738470
Molecular FormulaC20H18F4N6O
Molecular Weight434.40 g/mol
Exact Mass434.15
IUPAC Name1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)nc1)c1cn(-c2ccc(F)cc2)nc1C(F)(F)F
InChIInChI=1S/C20H18F4N6O/c21-13-1-4-15(5-2-13)30-12-16(18(28-30)20(22,23)24)19(31)27-14-3-6-17(26-11-14)29-9-7-25-8-10-29/h1-6,11-12,25H,7-10H2,(H,27,31)
InChIKeyAPTAMNDINUUXNN-UHFFFAOYSA-N
XLogP3.09
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 66738470) is 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(N2CCNCC2)nc1)c1cn(-c2ccc(F)cc2)nc1C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is APTAMNDINUUXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N6O/c21-13-1-4-15(5-2-13)30-12-16(18(28-30)20(22,23)24)19(31)27-14-3-6-17(26-11-14)29-9-7-25-8-10-29/h1-6,11-12,25H,7-10H2,(H,27,31).
What are the key properties of 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 434.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66738470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).