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

C17H13ClF4N4O — CID 90393634

IUPAC3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1ccc(Cl)c1C(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1
InChIInChI=1S/C17H13ClF4N4O/c1-25-6-5-11(18)15(25)16(27)23-9-3-4-10(12(19)7-9)13-8-14(17(20,21)22)24-26(13)2/h3-8H,1-2H3,(H,23,27)
InChIKeyMTLJACFYXRPOLW-UHFFFAOYSA-N
MW400.76 g/mol
LogP4.49
Rot. Bonds3

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

3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 90393634) has the molecular formula C17H13ClF4N4O and a molecular weight of 400.76 g/mol. Its IUPAC name is 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID90393634
Molecular FormulaC17H13ClF4N4O
Molecular Weight400.76 g/mol
Exact Mass400.07
IUPAC Name3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1ccc(Cl)c1C(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1
InChIInChI=1S/C17H13ClF4N4O/c1-25-6-5-11(18)15(25)16(27)23-9-3-4-10(12(19)7-9)13-8-14(17(20,21)22)24-26(13)2/h3-8H,1-2H3,(H,23,27)
InChIKeyMTLJACFYXRPOLW-UHFFFAOYSA-N
XLogP4.49
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 54.49
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-methylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide (CID 90393634) is 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide is Cn1ccc(Cl)c1C(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1.
What is the InChIKey of 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is MTLJACFYXRPOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4O/c1-25-6-5-11(18)15(25)16(27)23-9-3-4-10(12(19)7-9)13-8-14(17(20,21)22)24-26(13)2/h3-8H,1-2H3,(H,23,27).
What are the key properties of 3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide?
3-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 400.76 g/mol, XLogP of 4.49, 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-methylpyrrole-2-carboxamide is sourced from PubChem (CID 90393634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).