2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid

C28H30Cl2N6O6S2 — CID 175979353

IUPAC2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCC1C(OC2CSC2)=NN(c2ncccc2Cl)C1C(=O)O.O=C(O)C1CC(CCOC2=CSC2)=NN1c1ncccc1Cl
InChIInChI=1S/C14H16ClN3O3S.C14H14ClN3O3S/c1-2-9-11(14(19)20)18(12-10(15)4-3-5-16-12)17-13(9)21-8-6-22-7-8;15-11-2-1-4-16-13(11)18-12(14(19)20)6-9(17-18)3-5-21-10-7-22-8-10/h3-5,8-9,11H,2,6-7H2,1H3,(H,19,20);1-2,4,7,12H,3,5-6,8H2,(H,19,20)
InChIKeyICNPNMGBKSOBHT-UHFFFAOYSA-N
MW681.62 g/mol
LogP5.23
Rot. Bonds10

About 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid

2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 175979353) has the molecular formula C28H30Cl2N6O6S2 and a molecular weight of 681.62 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID175979353
Molecular FormulaC28H30Cl2N6O6S2
Molecular Weight681.62 g/mol
Exact Mass680.10
IUPAC Name2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCC1C(OC2CSC2)=NN(c2ncccc2Cl)C1C(=O)O.O=C(O)C1CC(CCOC2=CSC2)=NN1c1ncccc1Cl
InChIInChI=1S/C14H16ClN3O3S.C14H14ClN3O3S/c1-2-9-11(14(19)20)18(12-10(15)4-3-5-16-12)17-13(9)21-8-6-22-7-8;15-11-2-1-4-16-13(11)18-12(14(19)20)6-9(17-18)3-5-21-10-7-22-8-10/h3-5,8-9,11H,2,6-7H2,1H3,(H,19,20);1-2,4,7,12H,3,5-6,8H2,(H,19,20)
InChIKeyICNPNMGBKSOBHT-UHFFFAOYSA-N
XLogP5.23
TPSA150.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid with MolForge

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Related Compounds

5-bromo-2-(3-chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazole-3-carboxylic acid
CID 160832100
ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate
CID 166154467
ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 177120449
ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate
CID 153366820
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139370594
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]pyridine
CID 75515554
1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid
CID 141176136
(2S,4S)-1-(3-chloro-2-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
CID 128978229
2-ethyl-3-(3-hydroxypyridine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791486
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139371034
N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 152662994

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid (CID 175979353) is 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid is CCC1C(OC2CSC2)=NN(c2ncccc2Cl)C1C(=O)O.O=C(O)C1CC(CCOC2=CSC2)=NN1c1ncccc1Cl.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is ICNPNMGBKSOBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S.C14H14ClN3O3S/c1-2-9-11(14(19)20)18(12-10(15)4-3-5-16-12)17-13(9)21-8-6-22-7-8;15-11-2-1-4-16-13(11)18-12(14(19)20)6-9(17-18)3-5-21-10-7-22-8-10/h3-5,8-9,11H,2,6-7H2,1H3,(H,19,20);1-2,4,7,12H,3,5-6,8H2,(H,19,20).
What are the key properties of 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid?
2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 681.62 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyridinyl)-4-ethyl-5-(thietan-3-yloxy)-3,4-dihydropyrazole-3-carboxylic acid;2-(3-chloro-2-pyridinyl)-5-[2-(2H-thiet-3-yloxy)ethyl]-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 175979353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).