(1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C25H28F3N5O — CID 44526798

IUPAC(1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)n(Cc2ccccc2)n1
InChIInChI=1S/C25H28F3N5O/c1-24(2,3)21-16-20(33(30-21)17-18-8-5-4-6-9-18)23(34)32-14-12-31(13-15-32)22-19(25(26,27)28)10-7-11-29-22/h4-11,16H,12-15,17H2,1-3H3
InChIKeyMHBALWBAXWDNAE-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.61
Rot. Bonds4

About (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 44526798) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID44526798
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name(1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)n(Cc2ccccc2)n1
InChIInChI=1S/C25H28F3N5O/c1-24(2,3)21-16-20(33(30-21)17-18-8-5-4-6-9-18)23(34)32-14-12-31(13-15-32)22-19(25(26,27)28)10-7-11-29-22/h4-11,16H,12-15,17H2,1-3H3
InChIKeyMHBALWBAXWDNAE-UHFFFAOYSA-N
XLogP4.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 44526798) is (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)(C)c1cc(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)n(Cc2ccccc2)n1.
What is the InChIKey of (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is MHBALWBAXWDNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-24(2,3)21-16-20(33(30-21)17-18-8-5-4-6-9-18)23(34)32-14-12-31(13-15-32)22-19(25(26,27)28)10-7-11-29-22/h4-11,16H,12-15,17H2,1-3H3.
What are the key properties of (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 471.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 44526798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).