4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide

C21H21N7OS — CID 118320630

IUPAC4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2cnn(CC3CC3)c2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C21H21N7OS/c22-21(29)19-17(23-9-15-3-1-2-14-6-7-30-20(14)15)8-18(26-27-19)25-16-10-24-28(12-16)11-13-4-5-13/h1-3,6-8,10,12-13H,4-5,9,11H2,(H2,22,29)(H2,23,25,26)
InChIKeyZMPNKPTWVNLMRO-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.75
Rot. Bonds8

About 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide

4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide (PubChem CID 118320630) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide
PubChem CID118320630
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2cnn(CC3CC3)c2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C21H21N7OS/c22-21(29)19-17(23-9-15-3-1-2-14-6-7-30-20(14)15)8-18(26-27-19)25-16-10-24-28(12-16)11-13-4-5-13/h1-3,6-8,10,12-13H,4-5,9,11H2,(H2,22,29)(H2,23,25,26)
InChIKeyZMPNKPTWVNLMRO-UHFFFAOYSA-N
XLogP3.75
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.75
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-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide (CID 118320630) is 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide is NC(=O)c1nnc(Nc2cnn(CC3CC3)c2)cc1NCc1cccc2ccsc12.
What is the InChIKey of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The InChIKey is ZMPNKPTWVNLMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c22-21(29)19-17(23-9-15-3-1-2-14-6-7-30-20(14)15)8-18(26-27-19)25-16-10-24-28(12-16)11-13-4-5-13/h1-3,6-8,10,12-13H,4-5,9,11H2,(H2,22,29)(H2,23,25,26).
What are the key properties of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide?
4-(1-benzothiophen-7-ylmethylamino)-6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.75, 8 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-(cyclopropylmethyl)pyrazol-4-yl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).