tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid

C25H26ClFN4O4 — CID 118116845

IUPACtert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccccc1NC(=O)/C=C/c1cnn(CCOc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C25H26ClFN4O4/c1-25(2,3)31(24(33)34)22-7-5-4-6-21(22)29-23(32)9-8-17-15-28-30(16-17)10-11-35-20-13-18(26)12-19(27)14-20/h4-9,12-16H,10-11H2,1-3H3,(H,29,32)(H,33,34)/b9-8+
InChIKeySDZDXYBGYHFIKB-CMDGGOBGSA-N
MW500.96 g/mol
LogP5.69
Rot. Bonds8

About tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid

tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid (PubChem CID 118116845) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid
PubChem CID118116845
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC Nametert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccccc1NC(=O)/C=C/c1cnn(CCOc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C25H26ClFN4O4/c1-25(2,3)31(24(33)34)22-7-5-4-6-21(22)29-23(32)9-8-17-15-28-30(16-17)10-11-35-20-13-18(26)12-19(27)14-20/h4-9,12-16H,10-11H2,1-3H3,(H,29,32)(H,33,34)/b9-8+
InChIKeySDZDXYBGYHFIKB-CMDGGOBGSA-N
XLogP5.69
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.96
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one
CID 147058934
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid
CID 122241003
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19403044
3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide
CID 3272990
N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 61497888
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807
(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285567
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285781

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid (CID 118116845) is tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccccc1NC(=O)/C=C/c1cnn(CCOc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
The InChIKey is SDZDXYBGYHFIKB-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-25(2,3)31(24(33)34)22-7-5-4-6-21(22)29-23(32)9-8-17-15-28-30(16-17)10-11-35-20-13-18(26)12-19(27)14-20/h4-9,12-16H,10-11H2,1-3H3,(H,29,32)(H,33,34)/b9-8+.
What are the key properties of tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid?
tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid has a molecular weight of 500.96 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 118116845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).