4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile

C21H15ClFN5O3S — CID 170710970

IUPAC4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile
SMILESCn1ncc(-c2cc3c(CO)n[nH]c(=O)c3s2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C21H15ClFN5O3S/c1-28-19(17-11(6-24)15(31-9-2-3-9)5-13(22)18(17)23)12(7-25-28)16-4-10-14(8-29)26-27-21(30)20(10)32-16/h4-5,7,9,29H,2-3,8H2,1H3,(H,27,30)
InChIKeyCMHZSKLTTNFVJG-UHFFFAOYSA-N
MW471.90 g/mol
LogP3.75
Rot. Bonds5

About 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile

4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile (PubChem CID 170710970) has the molecular formula C21H15ClFN5O3S and a molecular weight of 471.90 g/mol. Its IUPAC name is 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile
PubChem CID170710970
Molecular FormulaC21H15ClFN5O3S
Molecular Weight471.90 g/mol
Exact Mass471.06
IUPAC Name4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile
SMILESCn1ncc(-c2cc3c(CO)n[nH]c(=O)c3s2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C21H15ClFN5O3S/c1-28-19(17-11(6-24)15(31-9-2-3-9)5-13(22)18(17)23)12(7-25-28)16-4-10-14(8-29)26-27-21(30)20(10)32-16/h4-5,7,9,29H,2-3,8H2,1H3,(H,27,30)
InChIKeyCMHZSKLTTNFVJG-UHFFFAOYSA-N
XLogP3.75
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile?
The IUPAC name of 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile (CID 170710970) is 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile is Cn1ncc(-c2cc3c(CO)n[nH]c(=O)c3s2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N.
What is the InChIKey of 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile?
The InChIKey is CMHZSKLTTNFVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O3S/c1-28-19(17-11(6-24)15(31-9-2-3-9)5-13(22)18(17)23)12(7-25-28)16-4-10-14(8-29)26-27-21(30)20(10)32-16/h4-5,7,9,29H,2-3,8H2,1H3,(H,27,30).
What are the key properties of 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile?
4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile has a molecular weight of 471.90 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile is sourced from PubChem (CID 170710970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).