[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate

C20H18F3N3O3 — CID 66760194

IUPAC[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2C(OC(N)=O)c2ccccc2)cc1
InChIInChI=1S/C20H18F3N3O3/c1-28-15-9-7-13(8-10-15)12-26-16(11-17(25-26)20(21,22)23)18(29-19(24)27)14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H2,24,27)
InChIKeyARQLNQWEYLQZAB-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.14
Rot. Bonds6

About [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate

[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate (PubChem CID 66760194) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate.

Molecular Properties

Compound Name[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
PubChem CID66760194
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2C(OC(N)=O)c2ccccc2)cc1
InChIInChI=1S/C20H18F3N3O3/c1-28-15-9-7-13(8-10-15)12-26-16(11-17(25-26)20(21,22)23)18(29-19(24)27)14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H2,24,27)
InChIKeyARQLNQWEYLQZAB-UHFFFAOYSA-N
XLogP4.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44589916
CID 44589916
CID 44589917
CID 44589917
CID 12121022
CID 12121022
CID 25067457
CID 25067457
CID 44626356
CID 44626356
CID 45485612
CID 45485612
CID 50905137
CID 50905137
CID 50905139
CID 50905139
CID 50908374
CID 50908374
CID 56965286
CID 56965286
CID 56965287
CID 56965287
CID 110095038
CID 110095038

Frequently Asked Questions

What is the IUPAC name of [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The IUPAC name of [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate (CID 66760194) is [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate.
What is the SMILES notation for [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The canonical SMILES for [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate is COc1ccc(Cn2nc(C(F)(F)F)cc2C(OC(N)=O)c2ccccc2)cc1.
What is the InChIKey of [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The InChIKey is ARQLNQWEYLQZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-28-15-9-7-13(8-10-15)12-26-16(11-17(25-26)20(21,22)23)18(29-19(24)27)14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H2,24,27).
What are the key properties of [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate has a molecular weight of 405.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate is sourced from PubChem (CID 66760194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).