4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide

C20H21N7OS — CID 118320704

IUPAC4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide
SMILESCC(C)n1cc(Nc2cc(NCc3cccc4ccsc34)c(C(N)=O)nn2)cn1
InChIInChI=1S/C20H21N7OS/c1-12(2)27-11-15(10-23-27)24-17-8-16(18(20(21)28)26-25-17)22-9-14-5-3-4-13-6-7-29-19(13)14/h3-8,10-12H,9H2,1-2H3,(H2,21,28)(H2,22,24,25)
InChIKeyYGGJEHJXDXUTLU-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.92
Rot. Bonds7

About 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide

4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide (PubChem CID 118320704) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide
PubChem CID118320704
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide
SMILESCC(C)n1cc(Nc2cc(NCc3cccc4ccsc34)c(C(N)=O)nn2)cn1
InChIInChI=1S/C20H21N7OS/c1-12(2)27-11-15(10-23-27)24-17-8-16(18(20(21)28)26-25-17)22-9-14-5-3-4-13-6-7-29-19(13)14/h3-8,10-12H,9H2,1-2H3,(H2,21,28)(H2,22,24,25)
InChIKeyYGGJEHJXDXUTLU-UHFFFAOYSA-N
XLogP3.92
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide?
The IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide (CID 118320704) is 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide is CC(C)n1cc(Nc2cc(NCc3cccc4ccsc34)c(C(N)=O)nn2)cn1.
What is the InChIKey of 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide?
The InChIKey is YGGJEHJXDXUTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-12(2)27-11-15(10-23-27)24-17-8-16(18(20(21)28)26-25-17)22-9-14-5-3-4-13-6-7-29-19(13)14/h3-8,10-12H,9H2,1-2H3,(H2,21,28)(H2,22,24,25).
What are the key properties of 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide?
4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).