ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate

C14H13ClF3N7O2 — CID 153366820

IUPACethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(Cn2nnc(C(F)(F)F)n2)=NN1c1ncccc1Cl
InChIInChI=1S/C14H13ClF3N7O2/c1-2-27-12(26)10-6-8(7-24-22-13(20-23-24)14(16,17)18)21-25(10)11-9(15)4-3-5-19-11/h3-5,10H,2,6-7H2,1H3
InChIKeyNDRVFHGFWRTHBO-UHFFFAOYSA-N
MW403.75 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate

ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate (PubChem CID 153366820) has the molecular formula C14H13ClF3N7O2 and a molecular weight of 403.75 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate
PubChem CID153366820
Molecular FormulaC14H13ClF3N7O2
Molecular Weight403.75 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(Cn2nnc(C(F)(F)F)n2)=NN1c1ncccc1Cl
InChIInChI=1S/C14H13ClF3N7O2/c1-2-27-12(26)10-6-8(7-24-22-13(20-23-24)14(16,17)18)21-25(10)11-9(15)4-3-5-19-11/h3-5,10H,2,6-7H2,1H3
InChIKeyNDRVFHGFWRTHBO-UHFFFAOYSA-N
XLogP1.94
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate with MolForge

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Related Compounds

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
2-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)phenyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 88855737
N-(2-carbamoyl-4-chloro-6-methylphenyl)-2-(3-chloro-2-pyridinyl)-3-methyl-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-4H-pyrazole-3-carboxamide
CID 163501497
1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
CID 67289880
1-(3-chloro-2-pyridinyl)-N-[2-(cyclopropylcarbamoyl)-4,6-dimethylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530408
3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
CID 153366779
1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066416
ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-4-carboxylate
CID 91061838
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530115
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530109
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate (CID 153366820) is ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC(Cn2nnc(C(F)(F)F)n2)=NN1c1ncccc1Cl.
What is the InChIKey of ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is NDRVFHGFWRTHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N7O2/c1-2-27-12(26)10-6-8(7-24-22-13(20-23-24)14(16,17)18)21-25(10)11-9(15)4-3-5-19-11/h3-5,10H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate?
ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 403.75 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-pyridinyl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 153366820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).