methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate

C18H14ClF6N5O2 — CID 171789481

IUPACmethyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(C)n1
InChIInChI=1S/C18H14ClF6N5O2/c1-28-5-4-12(26-28)30-15(29(2)16(31)32-3)13(14(27-30)18(23,24)25)9-6-10(17(20,21)22)8-11(19)7-9/h4-8H,1-3H3
InChIKeyCXPZHGUXFNZSKH-UHFFFAOYSA-N
MW481.78 g/mol
LogP5.17
Rot. Bonds3

About methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate

methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate (PubChem CID 171789481) has the molecular formula C18H14ClF6N5O2 and a molecular weight of 481.78 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate
PubChem CID171789481
Molecular FormulaC18H14ClF6N5O2
Molecular Weight481.78 g/mol
Exact Mass481.07
IUPAC Namemethyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(C)n1
InChIInChI=1S/C18H14ClF6N5O2/c1-28-5-4-12(26-28)30-15(29(2)16(31)32-3)13(14(27-30)18(23,24)25)9-6-10(17(20,21)22)8-11(19)7-9/h4-8H,1-3H3
InChIKeyCXPZHGUXFNZSKH-UHFFFAOYSA-N
XLogP5.17
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.78
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate (CID 171789481) is methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(C)n1.
What is the InChIKey of methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate?
The InChIKey is CXPZHGUXFNZSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6N5O2/c1-28-5-4-12(26-28)30-15(29(2)16(31)32-3)13(14(27-30)18(23,24)25)9-6-10(17(20,21)22)8-11(19)7-9/h4-8H,1-3H3.
What are the key properties of methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate?
methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate has a molecular weight of 481.78 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 171789481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).