tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate

C26H27FN4O3 — CID 172858172

IUPACtert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(F)c1NC(=O)/C=C/c1ccn(CC=Cc2ccccc2)n1
InChIInChI=1S/C26H27FN4O3/c1-26(2,3)34-25(33)28-22-13-7-12-21(27)24(22)29-23(32)15-14-20-16-18-31(30-20)17-8-11-19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,28,33)(H,29,32)/b11-8?,15-14+
InChIKeyYZNUZIBTQXUMCS-OZKPHRKMSA-N
MW462.53 g/mol
LogP5.73
Rot. Bonds7

About tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate

tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate (PubChem CID 172858172) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate
PubChem CID172858172
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Nametert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(F)c1NC(=O)/C=C/c1ccn(CC=Cc2ccccc2)n1
InChIInChI=1S/C26H27FN4O3/c1-26(2,3)34-25(33)28-22-13-7-12-21(27)24(22)29-23(32)15-14-20-16-18-31(30-20)17-8-11-19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,28,33)(H,29,32)/b11-8?,15-14+
InChIKeyYZNUZIBTQXUMCS-OZKPHRKMSA-N
XLogP5.73
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rgfp966
CID 56650312
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide
CID 844489
(E)-N-(2-aminophenyl)-3-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]prop-2-enamide
CID 60198484
N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-enyl)-4-pyrazolyl]-2-propenamide
CID 68294530
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 16255048
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 24981637
propan-2-yl N-[2-(3-phenylpyrazol-1-yl)ethyl]carbamate
CID 155518798
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 5349587
tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
CID 46916304
(E)-N-(2-amino-5-fluorophenyl)-3-(1-methyl-1H-pyrazol-4-yl)acrylamide
CID 60198483
(E)-N-(2-aminophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 60198487
(E)-N-(2-aminophenyl)-3-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]prop-2-enamide
CID 60198544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate (CID 172858172) is tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(F)c1NC(=O)/C=C/c1ccn(CC=Cc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate?
The InChIKey is YZNUZIBTQXUMCS-OZKPHRKMSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-26(2,3)34-25(33)28-22-13-7-12-21(27)24(22)29-23(32)15-14-20-16-18-31(30-20)17-8-11-19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,28,33)(H,29,32)/b11-8?,15-14+.
What are the key properties of tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate?
tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate has a molecular weight of 462.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate is sourced from PubChem (CID 172858172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).