(3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C12H12Cl2N6O — CID 178145605

IUPAC(3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1n[nH]c([C@@H]2CCCN2C(=O)c2cc(Cl)nnc2Cl)n1
InChIInChI=1S/C12H12Cl2N6O/c1-6-15-11(19-16-6)8-3-2-4-20(8)12(21)7-5-9(13)17-18-10(7)14/h5,8H,2-4H2,1H3,(H,15,16,19)/t8-/m0/s1
InChIKeyYMUKGQXLJLSRBB-QMMMGPOBSA-N
MW327.18 g/mol
LogP2.19
Rot. Bonds2

About (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

(3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 178145605) has the molecular formula C12H12Cl2N6O and a molecular weight of 327.18 g/mol. Its IUPAC name is (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID178145605
Molecular FormulaC12H12Cl2N6O
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name(3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1n[nH]c([C@@H]2CCCN2C(=O)c2cc(Cl)nnc2Cl)n1
InChIInChI=1S/C12H12Cl2N6O/c1-6-15-11(19-16-6)8-3-2-4-20(8)12(21)7-5-9(13)17-18-10(7)14/h5,8H,2-4H2,1H3,(H,15,16,19)/t8-/m0/s1
InChIKeyYMUKGQXLJLSRBB-QMMMGPOBSA-N
XLogP2.19
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,6-dichloropyridazin-4-yl)-(2,4-dimethyl-1,4-diazepan-1-yl)methanone
CID 114086775
(2,6-dimethoxy-3-pyridinyl)-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052077
4-methyl-5-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 129492381
(1,5-dimethylpyrazol-3-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052050
(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 138049476
[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134611812
(2-methoxy-3-pyridinyl)-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 97063239
(3,6-dichloropyridazin-4-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291069
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 51270047
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 51269954
6-methyl-5-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 129487501
5-chloro-3-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95189791

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 178145605) is (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is Cc1n[nH]c([C@@H]2CCCN2C(=O)c2cc(Cl)nnc2Cl)n1.
What is the InChIKey of (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is YMUKGQXLJLSRBB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12Cl2N6O/c1-6-15-11(19-16-6)8-3-2-4-20(8)12(21)7-5-9(13)17-18-10(7)14/h5,8H,2-4H2,1H3,(H,15,16,19)/t8-/m0/s1.
What are the key properties of (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 327.18 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloropyridazin-4-yl)-[(2S)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 178145605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).