4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one

C21H18F3N5O2 — CID 139023602

IUPAC4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C21H18F3N5O2/c1-27-17(12-16(26-27)14-5-3-2-4-6-14)20(31)28-9-10-29(19(30)13-28)15-7-8-25-18(11-15)21(22,23)24/h2-8,11-12H,9-10,13H2,1H3
InChIKeyKYHFOYYIWSBNEX-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.99
Rot. Bonds3

About 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one

4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one (PubChem CID 139023602) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
PubChem CID139023602
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C21H18F3N5O2/c1-27-17(12-16(26-27)14-5-3-2-4-6-14)20(31)28-9-10-29(19(30)13-28)15-7-8-25-18(11-15)21(22,23)24/h2-8,11-12H,9-10,13H2,1H3
InChIKeyKYHFOYYIWSBNEX-UHFFFAOYSA-N
XLogP2.99
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one?
The IUPAC name of 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one (CID 139023602) is 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one is Cn1nc(-c2ccccc2)cc1C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one?
The InChIKey is KYHFOYYIWSBNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-27-17(12-16(26-27)14-5-3-2-4-6-14)20(31)28-9-10-29(19(30)13-28)15-7-8-25-18(11-15)21(22,23)24/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one?
4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one has a molecular weight of 429.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one is sourced from PubChem (CID 139023602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).