N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide

C15H14BrN5O2S — CID 172536185

IUPACN-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2cnn(C)c2)n1)c1ccc(Br)s1
InChIInChI=1S/C15H14BrN5O2S/c1-9(12-4-5-13(16)24-12)18-15(23)11-3-6-14(22)21(19-11)10-7-17-20(2)8-10/h3-9H,1-2H3,(H,18,23)/t9-/m1/s1
InChIKeyKFOMRVKHZZMDCU-SECBINFHSA-N
MW408.28 g/mol
LogP2.28
Rot. Bonds4

About N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide

N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide (PubChem CID 172536185) has the molecular formula C15H14BrN5O2S and a molecular weight of 408.28 g/mol. Its IUPAC name is N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide
PubChem CID172536185
Molecular FormulaC15H14BrN5O2S
Molecular Weight408.28 g/mol
Exact Mass407.01
IUPAC NameN-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2cnn(C)c2)n1)c1ccc(Br)s1
InChIInChI=1S/C15H14BrN5O2S/c1-9(12-4-5-13(16)24-12)18-15(23)11-3-6-14(22)21(19-11)10-7-17-20(2)8-10/h3-9H,1-2H3,(H,18,23)/t9-/m1/s1
InChIKeyKFOMRVKHZZMDCU-SECBINFHSA-N
XLogP2.28
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide (CID 172536185) is N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide is C[C@@H](NC(=O)c1ccc(=O)n(-c2cnn(C)c2)n1)c1ccc(Br)s1.
What is the InChIKey of N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide?
The InChIKey is KFOMRVKHZZMDCU-SECBINFHSA-N. The full InChI is InChI=1S/C15H14BrN5O2S/c1-9(12-4-5-13(16)24-12)18-15(23)11-3-6-14(22)21(19-11)10-7-17-20(2)8-10/h3-9H,1-2H3,(H,18,23)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide?
N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide has a molecular weight of 408.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 172536185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).