N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide

C16H21N5O2 — CID 95781797

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide
SMILESCn1nc2c(cc1=O)CN(CC(=O)N[C@](C)(C#N)C1CC1)CC2
InChIInChI=1S/C16H21N5O2/c1-16(10-17,12-3-4-12)18-14(22)9-21-6-5-13-11(8-21)7-15(23)20(2)19-13/h7,12H,3-6,8-9H2,1-2H3,(H,18,22)/t16-/m1/s1
InChIKeyDANRBJWYLVHSFA-MRXNPFEDSA-N
MW315.38 g/mol
LogP-0.05
Rot. Bonds4

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide (PubChem CID 95781797) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide
PubChem CID95781797
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide
SMILESCn1nc2c(cc1=O)CN(CC(=O)N[C@](C)(C#N)C1CC1)CC2
InChIInChI=1S/C16H21N5O2/c1-16(10-17,12-3-4-12)18-14(22)9-21-6-5-13-11(8-21)7-15(23)20(2)19-13/h7,12H,3-6,8-9H2,1-2H3,(H,18,22)/t16-/m1/s1
InChIKeyDANRBJWYLVHSFA-MRXNPFEDSA-N
XLogP-0.05
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide (CID 95781797) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide is Cn1nc2c(cc1=O)CN(CC(=O)N[C@](C)(C#N)C1CC1)CC2.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide?
The InChIKey is DANRBJWYLVHSFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-16(10-17,12-3-4-12)18-14(22)9-21-6-5-13-11(8-21)7-15(23)20(2)19-13/h7,12H,3-6,8-9H2,1-2H3,(H,18,22)/t16-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide has a molecular weight of 315.38 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)acetamide is sourced from PubChem (CID 95781797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).