4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide

C20H16F5N5O2 — CID 159301840

IUPAC4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1[nH]ncc1CCc1cc(F)cc(NC(=O)Nc2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C20H16F5N5O2/c21-13-5-10(1-2-11-9-27-30-17(11)18(26)31)6-14(8-13)28-19(32)29-16-4-3-12(7-15(16)22)20(23,24)25/h3-9H,1-2H2,(H2,26,31)(H,27,30)(H2,28,29,32)
InChIKeyLBKWZJQSTROSIA-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.23
Rot. Bonds6

About 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide

4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 159301840) has the molecular formula C20H16F5N5O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID159301840
Molecular FormulaC20H16F5N5O2
Molecular Weight453.37 g/mol
Exact Mass453.12
IUPAC Name4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1[nH]ncc1CCc1cc(F)cc(NC(=O)Nc2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C20H16F5N5O2/c21-13-5-10(1-2-11-9-27-30-17(11)18(26)31)6-14(8-13)28-19(32)29-16-4-3-12(7-15(16)22)20(23,24)25/h3-9H,1-2H2,(H2,26,31)(H,27,30)(H2,28,29,32)
InChIKeyLBKWZJQSTROSIA-UHFFFAOYSA-N
XLogP4.23
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide
CID 162588324
4-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
CID 58451591
1-(2,4-difluorophenyl)-3-(3,5-difluorophenyl)urea
CID 46859669
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24953129
1-(3-amino-5-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 107334345
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
4-[2-[3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
CID 58451571
1-[2-fluoro-4-[2-(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]-3-[2-(2-pyridin-3-ylethyl)-5-(trifluoromethyl)phenyl]urea
CID 90320291
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 79530725
4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24954171
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 161327614

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide (CID 159301840) is 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide is NC(=O)c1[nH]ncc1CCc1cc(F)cc(NC(=O)Nc2ccc(C(F)(F)F)cc2F)c1.
What is the InChIKey of 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is LBKWZJQSTROSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N5O2/c21-13-5-10(1-2-11-9-27-30-17(11)18(26)31)6-14(8-13)28-19(32)29-16-4-3-12(7-15(16)22)20(23,24)25/h3-9H,1-2H2,(H2,26,31)(H,27,30)(H2,28,29,32).
What are the key properties of 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 453.37 g/mol, XLogP of 4.23, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 159301840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).