ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate

C15H11ClF3N7O3 — CID 66587559

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C15H11ClF3N7O3/c1-2-29-13(28)10-6-9(22-26(10)12-8(16)4-3-5-20-12)11(27)7-25-23-14(21-24-25)15(17,18)19/h3-6H,2,7H2,1H3
InChIKeyQVQIGGNUNSSHCO-UHFFFAOYSA-N
MW429.75 g/mol
LogP1.99
Rot. Bonds6

About ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate (PubChem CID 66587559) has the molecular formula C15H11ClF3N7O3 and a molecular weight of 429.75 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate
PubChem CID66587559
Molecular FormulaC15H11ClF3N7O3
Molecular Weight429.75 g/mol
Exact Mass429.06
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C15H11ClF3N7O3/c1-2-29-13(28)10-6-9(22-26(10)12-8(16)4-3-5-20-12)11(27)7-25-23-14(21-24-25)15(17,18)19/h3-6H,2,7H2,1H3
InChIKeyQVQIGGNUNSSHCO-UHFFFAOYSA-N
XLogP1.99
TPSA117.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate (CID 66587559) is ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate?
The InChIKey is QVQIGGNUNSSHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N7O3/c1-2-29-13(28)10-6-9(22-26(10)12-8(16)4-3-5-20-12)11(27)7-25-23-14(21-24-25)15(17,18)19/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate has a molecular weight of 429.75 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxylate is sourced from PubChem (CID 66587559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).