(1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate

C22H20F3N5O2 — CID 89469646

IUPAC(1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate
SMILESCCn1cnc2cc(COC(=O)Nc3cc(-c4ccccc4C(F)(F)F)nn3C)ccc21
InChIInChI=1S/C22H20F3N5O2/c1-3-30-13-26-18-10-14(8-9-19(18)30)12-32-21(31)27-20-11-17(28-29(20)2)15-6-4-5-7-16(15)22(23,24)25/h4-11,13H,3,12H2,1-2H3,(H,27,31)
InChIKeyHJUYBZLEAXMJFU-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.22
Rot. Bonds5

About (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate

(1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 89469646) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate
PubChem CID89469646
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name(1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate
SMILESCCn1cnc2cc(COC(=O)Nc3cc(-c4ccccc4C(F)(F)F)nn3C)ccc21
InChIInChI=1S/C22H20F3N5O2/c1-3-30-13-26-18-10-14(8-9-19(18)30)12-32-21(31)27-20-11-17(28-29(20)2)15-6-4-5-7-16(15)22(23,24)25/h4-11,13H,3,12H2,1-2H3,(H,27,31)
InChIKeyHJUYBZLEAXMJFU-UHFFFAOYSA-N
XLogP5.22
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate?
The IUPAC name of (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate (CID 89469646) is (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate?
The canonical SMILES for (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate is CCn1cnc2cc(COC(=O)Nc3cc(-c4ccccc4C(F)(F)F)nn3C)ccc21.
What is the InChIKey of (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate?
The InChIKey is HJUYBZLEAXMJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-3-30-13-26-18-10-14(8-9-19(18)30)12-32-21(31)27-20-11-17(28-29(20)2)15-6-4-5-7-16(15)22(23,24)25/h4-11,13H,3,12H2,1-2H3,(H,27,31).
What are the key properties of (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate?
(1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate has a molecular weight of 443.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzimidazol-5-yl)methyl N-[1-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 89469646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).