2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate

C16H16BrF3N4O3 — CID 60560744

IUPAC2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCC(F)(F)F)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrF3N4O3/c17-12-3-1-11(2-4-12)9-24-13(5-8-22-24)23-14(25)6-7-21-15(26)27-10-16(18,19)20/h1-5,8H,6-7,9-10H2,(H,21,26)(H,23,25)
InChIKeyQYUHFFQXZUNELL-UHFFFAOYSA-N
MW449.23 g/mol
LogP3.31
Rot. Bonds7

About 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate (PubChem CID 60560744) has the molecular formula C16H16BrF3N4O3 and a molecular weight of 449.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate
PubChem CID60560744
Molecular FormulaC16H16BrF3N4O3
Molecular Weight449.23 g/mol
Exact Mass448.04
IUPAC Name2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCC(F)(F)F)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrF3N4O3/c17-12-3-1-11(2-4-12)9-24-13(5-8-22-24)23-14(25)6-7-21-15(26)27-10-16(18,19)20/h1-5,8H,6-7,9-10H2,(H,21,26)(H,23,25)
InChIKeyQYUHFFQXZUNELL-UHFFFAOYSA-N
XLogP3.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.23
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate (CID 60560744) is 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate is O=C(CCNC(=O)OCC(F)(F)F)Nc1ccnn1Cc1ccc(Br)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is QYUHFFQXZUNELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O3/c17-12-3-1-11(2-4-12)9-24-13(5-8-22-24)23-14(25)6-7-21-15(26)27-10-16(18,19)20/h1-5,8H,6-7,9-10H2,(H,21,26)(H,23,25).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 449.23 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[[2-[(4-bromophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 60560744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).