1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H30N6O — CID 139465231

IUPAC1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(N4CCN(C)CC4)cc3)c3cnccc32)C1
InChIInChI=1S/C25H30N6O/c1-3-24(32)30-12-4-5-21(18-30)31-23-10-11-26-17-22(23)25(27-31)19-6-8-20(9-7-19)29-15-13-28(2)14-16-29/h3,6-11,17,21H,1,4-5,12-16,18H2,2H3
InChIKeyIPMIOGFXPAZPLI-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.20
Rot. Bonds4

About 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 139465231) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID139465231
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(N4CCN(C)CC4)cc3)c3cnccc32)C1
InChIInChI=1S/C25H30N6O/c1-3-24(32)30-12-4-5-21(18-30)31-23-10-11-26-17-22(23)25(27-31)19-6-8-20(9-7-19)29-15-13-28(2)14-16-29/h3,6-11,17,21H,1,4-5,12-16,18H2,2H3
InChIKeyIPMIOGFXPAZPLI-UHFFFAOYSA-N
XLogP3.20
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 139465231) is 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(N4CCN(C)CC4)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IPMIOGFXPAZPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-3-24(32)30-12-4-5-21(18-30)31-23-10-11-26-17-22(23)25(27-31)19-6-8-20(9-7-19)29-15-13-28(2)14-16-29/h3,6-11,17,21H,1,4-5,12-16,18H2,2H3.
What are the key properties of 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 430.56 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).