3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one

C25H18Cl2N4O3S — CID 135334080

IUPAC3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one
SMILESO=C(c1ccccc1Cl)n1nc(-c2cccn(Cc3ccoc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H18Cl2N4O3S/c26-20-6-2-1-4-18(20)25(33)31-23(28-13-17-7-8-22(27)35-17)12-21(29-31)19-5-3-10-30(24(19)32)14-16-9-11-34-15-16/h1-12,15,28H,13-14H2
InChIKeyNDUTYMDQEPIEGL-UHFFFAOYSA-N
MW525.42 g/mol
LogP6.02
Rot. Bonds7

About 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one

3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one (PubChem CID 135334080) has the molecular formula C25H18Cl2N4O3S and a molecular weight of 525.42 g/mol. Its IUPAC name is 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one
PubChem CID135334080
Molecular FormulaC25H18Cl2N4O3S
Molecular Weight525.42 g/mol
Exact Mass524.05
IUPAC Name3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one
SMILESO=C(c1ccccc1Cl)n1nc(-c2cccn(Cc3ccoc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H18Cl2N4O3S/c26-20-6-2-1-4-18(20)25(33)31-23(28-13-17-7-8-22(27)35-17)12-21(29-31)19-5-3-10-30(24(19)32)14-16-9-11-34-15-16/h1-12,15,28H,13-14H2
InChIKeyNDUTYMDQEPIEGL-UHFFFAOYSA-N
XLogP6.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one (CID 135334080) is 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one is O=C(c1ccccc1Cl)n1nc(-c2cccn(Cc3ccoc3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one?
The InChIKey is NDUTYMDQEPIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O3S/c26-20-6-2-1-4-18(20)25(33)31-23(28-13-17-7-8-22(27)35-17)12-21(29-31)19-5-3-10-30(24(19)32)14-16-9-11-34-15-16/h1-12,15,28H,13-14H2.
What are the key properties of 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one?
3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one has a molecular weight of 525.42 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 135334080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).