5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile

C22H16ClN5O3S — CID 137002537

IUPAC5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccccc1C(=O)n1nc(-c2cc(C#N)c[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C22H16ClN5O3S/c1-31-18-5-3-2-4-15(18)22(30)28-20(25-12-14-6-7-19(23)32-14)9-17(27-28)16-8-13(10-24)11-26-21(16)29/h2-9,11,25H,12H2,1H3,(H,26,29)
InChIKeyIOFUVTQXHPEVKJ-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.13
Rot. Bonds6

About 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile

5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 137002537) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID137002537
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC Name5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccccc1C(=O)n1nc(-c2cc(C#N)c[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C22H16ClN5O3S/c1-31-18-5-3-2-4-15(18)22(30)28-20(25-12-14-6-7-19(23)32-14)9-17(27-28)16-8-13(10-24)11-26-21(16)29/h2-9,11,25H,12H2,1H3,(H,26,29)
InChIKeyIOFUVTQXHPEVKJ-UHFFFAOYSA-N
XLogP4.13
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile (CID 137002537) is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile is COc1ccccc1C(=O)n1nc(-c2cc(C#N)c[nH]c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is IOFUVTQXHPEVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c1-31-18-5-3-2-4-15(18)22(30)28-20(25-12-14-6-7-19(23)32-14)9-17(27-28)16-8-13(10-24)11-26-21(16)29/h2-9,11,25H,12H2,1H3,(H,26,29).
What are the key properties of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile?
5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 465.92 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 137002537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).