3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide

C18H15ClF4N4O — CID 90393708

IUPAC3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide
SMILESCc1cn(C)c(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(F)c2)c1Cl
InChIInChI=1S/C18H15ClF4N4O/c1-9-8-26(2)16(15(9)19)17(28)24-10-4-5-11(12(20)6-10)13-7-14(18(21,22)23)25-27(13)3/h4-8H,1-3H3,(H,24,28)
InChIKeyALPHWROSPZBWHW-UHFFFAOYSA-N
MW414.79 g/mol
LogP4.80
Rot. Bonds3

About 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide

3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide (PubChem CID 90393708) has the molecular formula C18H15ClF4N4O and a molecular weight of 414.79 g/mol. Its IUPAC name is 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide
PubChem CID90393708
Molecular FormulaC18H15ClF4N4O
Molecular Weight414.79 g/mol
Exact Mass414.09
IUPAC Name3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide
SMILESCc1cn(C)c(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(F)c2)c1Cl
InChIInChI=1S/C18H15ClF4N4O/c1-9-8-26(2)16(15(9)19)17(28)24-10-4-5-11(12(20)6-10)13-7-14(18(21,22)23)25-27(13)3/h4-8H,1-3H3,(H,24,28)
InChIKeyALPHWROSPZBWHW-UHFFFAOYSA-N
XLogP4.80
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.79
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide (CID 90393708) is 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide is Cc1cn(C)c(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(F)c2)c1Cl.
What is the InChIKey of 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide?
The InChIKey is ALPHWROSPZBWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N4O/c1-9-8-26(2)16(15(9)19)17(28)24-10-4-5-11(12(20)6-10)13-7-14(18(21,22)23)25-27(13)3/h4-8H,1-3H3,(H,24,28).
What are the key properties of 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide?
3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide has a molecular weight of 414.79 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 90393708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).