5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one

C24H25ClN6O2 — CID 130244876

IUPAC5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
SMILESCn1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1
InChIInChI=1S/C24H25ClN6O2/c1-24(2)21-10-17(25)4-5-20(21)23(33)31(24)19-11-18(13-26-14-19)29-6-8-30(9-7-29)22(32)16-12-27-28(3)15-16/h4-5,10-15H,6-9H2,1-3H3
InChIKeyFJQXZWBGKUCEIX-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.33
Rot. Bonds3

About 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one (PubChem CID 130244876) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
PubChem CID130244876
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
SMILESCn1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1
InChIInChI=1S/C24H25ClN6O2/c1-24(2)21-10-17(25)4-5-20(21)23(33)31(24)19-11-18(13-26-14-19)29-6-8-30(9-7-29)22(32)16-12-27-28(3)15-16/h4-5,10-15H,6-9H2,1-3H3
InChIKeyFJQXZWBGKUCEIX-UHFFFAOYSA-N
XLogP3.33
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one (CID 130244876) is 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one is Cn1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The InChIKey is FJQXZWBGKUCEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-24(2)21-10-17(25)4-5-20(21)23(33)31(24)19-11-18(13-26-14-19)29-6-8-30(9-7-29)22(32)16-12-27-28(3)15-16/h4-5,10-15H,6-9H2,1-3H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one has a molecular weight of 464.96 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 130244876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).