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

C19H15ClF3N3O2 — CID 66759630

IUPAC[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESCc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1C(OC(N)=O)c1ccccc1
InChIInChI=1S/C19H15ClF3N3O2/c1-11-15(16(28-18(24)27)12-6-3-2-4-7-12)26(25-17(11)19(21,22)23)14-9-5-8-13(20)10-14/h2-10,16H,1H3,(H2,24,27)
InChIKeyPOUBTLFDYPQIBU-UHFFFAOYSA-N
MW409.80 g/mol
LogP5.04
Rot. Bonds4

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

[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate (PubChem CID 66759630) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate.

Molecular Properties

Compound Name[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
PubChem CID66759630
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESCc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1C(OC(N)=O)c1ccccc1
InChIInChI=1S/C19H15ClF3N3O2/c1-11-15(16(28-18(24)27)12-6-3-2-4-7-12)26(25-17(11)19(21,22)23)14-9-5-8-13(20)10-14/h2-10,16H,1H3,(H2,24,27)
InChIKeyPOUBTLFDYPQIBU-UHFFFAOYSA-N
XLogP5.04
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.80
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(Carbamoyloxymethyl)-1,3-diphenyl-pyrazol-4-yl]methyl carbamate
CID 383139
[[1-Pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
CID 66759992
[[3-Tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate
CID 66760203
[1-(3-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate
CID 66760366
[[1-(3-Methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
CID 66760422
1-(2-Chlorophenyl)-5-(2-fluorophenyl)-3-(methoxymethyl)pyrazole
CID 67848090
[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
CID 123240428
[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
CID 123593799
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
CID 123713035
[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl N-phenylcarbamate
CID 124033755
1-(4-chlorophenyl)-3-methyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazole
CID 169320355
4-Chloro-5-(cyclohexyloxymethyl)-1-(3-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 169850015

Frequently Asked Questions

What is the IUPAC name of [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The IUPAC name of [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate (CID 66759630) is [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate.
What is the SMILES notation for [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The canonical SMILES for [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate is Cc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1C(OC(N)=O)c1ccccc1.
What is the InChIKey of [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The InChIKey is POUBTLFDYPQIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-11-15(16(28-18(24)27)12-6-3-2-4-7-12)26(25-17(11)19(21,22)23)14-9-5-8-13(20)10-14/h2-10,16H,1H3,(H2,24,27).
What are the key properties of [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate has a molecular weight of 409.80 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate is sourced from PubChem (CID 66759630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).