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

C18H14ClF6N5O2 — CID 171789481

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 Name: methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate
• PubChem CID: 171789481
• Molecular Formula: C18H14ClF6N5O2
• Molecular Weight: 481.78 g/mol
• Exact Mass: 481.07
• IUPAC Name: methyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(C)n1
• InChI: 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
• InChIKey: CXPZHGUXFNZSKH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 65.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.78
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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).