ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C22H18F3N7O3 — CID 55720294

IUPACethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCc3cccnc3-n3cncn3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H18F3N7O3/c1-2-35-21(34)17-11-29-32(18(17)22(23,24)25)16-7-5-14(6-8-16)20(33)28-10-15-4-3-9-27-19(15)31-13-26-12-30-31/h3-9,11-13H,2,10H2,1H3,(H,28,33)
InChIKeyKYYQVOJCNPMYBW-UHFFFAOYSA-N
MW485.43 g/mol
LogP2.97
Rot. Bonds7

About ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55720294) has the molecular formula C22H18F3N7O3 and a molecular weight of 485.43 g/mol. Its IUPAC name is ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55720294
Molecular FormulaC22H18F3N7O3
Molecular Weight485.43 g/mol
Exact Mass485.14
IUPAC Nameethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCc3cccnc3-n3cncn3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H18F3N7O3/c1-2-35-21(34)17-11-29-32(18(17)22(23,24)25)16-7-5-14(6-8-16)20(33)28-10-15-4-3-9-27-19(15)31-13-26-12-30-31/h3-9,11-13H,2,10H2,1H3,(H,28,33)
InChIKeyKYYQVOJCNPMYBW-UHFFFAOYSA-N
XLogP2.97
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55720294) is ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3cccnc3-n3cncn3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is KYYQVOJCNPMYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O3/c1-2-35-21(34)17-11-29-32(18(17)22(23,24)25)16-7-5-14(6-8-16)20(33)28-10-15-4-3-9-27-19(15)31-13-26-12-30-31/h3-9,11-13H,2,10H2,1H3,(H,28,33).
What are the key properties of ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 485.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55720294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).