1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C27H32N6O2 — CID 121386052

IUPAC1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nn2C)C1
InChIInChI=1S/C27H32N6O2/c1-19(34)33-13-12-25-24(18-33)26(29-31(25)3)28-23-10-8-21(9-11-23)20-4-6-22(7-5-20)27(35)32-16-14-30(2)15-17-32/h4-11H,12-18H2,1-3H3,(H,28,29)
InChIKeyCCCAZXQKPIOURX-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.12
Rot. Bonds4

About 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121386052) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121386052
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nn2C)C1
InChIInChI=1S/C27H32N6O2/c1-19(34)33-13-12-25-24(18-33)26(29-31(25)3)28-23-10-8-21(9-11-23)20-4-6-22(7-5-20)27(35)32-16-14-30(2)15-17-32/h4-11H,12-18H2,1-3H3,(H,28,29)
InChIKeyCCCAZXQKPIOURX-UHFFFAOYSA-N
XLogP3.12
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121386052) is 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nn2C)C1.
What is the InChIKey of 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is CCCAZXQKPIOURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-19(34)33-13-12-25-24(18-33)26(29-31(25)3)28-23-10-8-21(9-11-23)20-4-6-22(7-5-20)27(35)32-16-14-30(2)15-17-32/h4-11H,12-18H2,1-3H3,(H,28,29).
What are the key properties of 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 472.59 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121386052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).