5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one

C25H27ClN6O2 — CID 155297880

IUPAC5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one
SMILESCCn1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1
InChIInChI=1S/C25H27ClN6O2/c1-4-31-16-17(13-28-31)23(33)30-9-7-29(8-10-30)19-12-20(15-27-14-19)32-24(34)21-6-5-18(26)11-22(21)25(32,2)3/h5-6,11-16H,4,7-10H2,1-3H3
InChIKeyAQWFTGGRQCFWMT-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.81
Rot. Bonds4

About 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one

5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one (PubChem CID 155297880) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one
PubChem CID155297880
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one
SMILESCCn1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1
InChIInChI=1S/C25H27ClN6O2/c1-4-31-16-17(13-28-31)23(33)30-9-7-29(8-10-30)19-12-20(15-27-14-19)32-24(34)21-6-5-18(26)11-22(21)25(32,2)3/h5-6,11-16H,4,7-10H2,1-3H3
InChIKeyAQWFTGGRQCFWMT-UHFFFAOYSA-N
XLogP3.81
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The IUPAC name of 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one (CID 155297880) is 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The canonical SMILES for 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one is CCn1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1.
What is the InChIKey of 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The InChIKey is AQWFTGGRQCFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-4-31-16-17(13-28-31)23(33)30-9-7-29(8-10-30)19-12-20(15-27-14-19)32-24(34)21-6-5-18(26)11-22(21)25(32,2)3/h5-6,11-16H,4,7-10H2,1-3H3.
What are the key properties of 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one?
5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one has a molecular weight of 478.98 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 155297880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).