N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C20H23N5O2S — CID 95791748

IUPACN-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C20H23N5O2S/c1-2-13(21-20(27)19-14-6-3-4-7-15(14)22-23-19)12-25-18(26)10-9-16(24-25)17-8-5-11-28-17/h5,8-11,13H,2-4,6-7,12H2,1H3,(H,21,27)(H,22,23)/t13-/m1/s1
InChIKeyMISCQHNQXRKQRA-CYBMUJFWSA-N
MW397.50 g/mol
LogP2.78
Rot. Bonds6

About N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 95791748) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID95791748
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C20H23N5O2S/c1-2-13(21-20(27)19-14-6-3-4-7-15(14)22-23-19)12-25-18(26)10-9-16(24-25)17-8-5-11-28-17/h5,8-11,13H,2-4,6-7,12H2,1H3,(H,21,27)(H,22,23)/t13-/m1/s1
InChIKeyMISCQHNQXRKQRA-CYBMUJFWSA-N
XLogP2.78
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 95791748) is N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1n[nH]c2c1CCCC2.
What is the InChIKey of N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is MISCQHNQXRKQRA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-2-13(21-20(27)19-14-6-3-4-7-15(14)22-23-19)12-25-18(26)10-9-16(24-25)17-8-5-11-28-17/h5,8-11,13H,2-4,6-7,12H2,1H3,(H,21,27)(H,22,23)/t13-/m1/s1.
What are the key properties of N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 95791748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).