tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C23H23F3N4O3 — CID 60557364

IUPACtert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H23F3N4O3/c1-22(2,3)33-21(32)29-18-10-9-16(23(24,25)26)12-19(18)28-20(31)11-15-13-27-30(14-15)17-7-5-4-6-8-17/h4-10,12-14H,11H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDHUHHSRCZJDDPH-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 60557364) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID60557364
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Nametert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H23F3N4O3/c1-22(2,3)33-21(32)29-18-10-9-16(23(24,25)26)12-19(18)28-20(31)11-15-13-27-30(14-15)17-7-5-4-6-8-17/h4-10,12-14H,11H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDHUHHSRCZJDDPH-UHFFFAOYSA-N
XLogP5.42
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-N-(2-aminophenyl)-3-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]prop-2-enamide
CID 60198544
4-(4-fluorophenyl)-N-(1-phenyl-1h-pyrazol-4-yl)but-3-enamide
CID 134691492
tert-butyl N-(1,3-diphenylpyrazol-4-yl)carbamate
CID 2319260
N-[(2-fluorophenyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 16621974
1-(cyclopropanecarbonyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25467725
2-iodo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 25650350
N-[2-(dimethylamino)phenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 39130549
tert-butyl N-[3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxopropyl]carbamate
CID 41723515
1-methyl-2-oxo-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 43054929
(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47079708
2-(dimethylamino)-N-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]acetamide
CID 86801286
tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate
CID 117076271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 60557364) is tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is DHUHHSRCZJDDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-22(2,3)33-21(32)29-18-10-9-16(23(24,25)26)12-19(18)28-20(31)11-15-13-27-30(14-15)17-7-5-4-6-8-17/h4-10,12-14H,11H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 460.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 60557364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).