tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate

C26H29ClFN5O3 — CID 134341587

IUPACtert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
SMILESC=Cc1c(/C=C(\C)c2c(C)cc(NC(=O)CCl)cc2F)c(-c2cnn(C)c2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29ClFN5O3/c1-8-21-19(10-16(3)23-15(2)9-18(11-20(23)28)30-22(34)12-27)24(17-13-29-32(7)14-17)31-33(21)25(35)36-26(4,5)6/h8-11,13-14H,1,12H2,2-7H3,(H,30,34)/b16-10+
InChIKeyYIVITKAROIHLNT-MHWRWJLKSA-N
MW514.00 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate

tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate (PubChem CID 134341587) has the molecular formula C26H29ClFN5O3 and a molecular weight of 514.00 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
PubChem CID134341587
Molecular FormulaC26H29ClFN5O3
Molecular Weight514.00 g/mol
Exact Mass513.19
IUPAC Nametert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
SMILESC=Cc1c(/C=C(\C)c2c(C)cc(NC(=O)CCl)cc2F)c(-c2cnn(C)c2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29ClFN5O3/c1-8-21-19(10-16(3)23-15(2)9-18(11-20(23)28)30-22(34)12-27)24(17-13-29-32(7)14-17)31-33(21)25(35)36-26(4,5)6/h8-11,13-14H,1,12H2,2-7H3,(H,30,34)/b16-10+
InChIKeyYIVITKAROIHLNT-MHWRWJLKSA-N
XLogP5.90
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
CID 134327693
tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
CID 167146988
2-chloro-N-[3-chloro-5-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazol-5-yl]phenyl]acetamide
CID 175348038
5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
CID 134327787
N-(4-bromo-3-fluoro-5-methylphenyl)-2-chloroacetamide
CID 167237399
5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
CID 134327734
N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane
CID 142302972
2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine
CID 134341370
tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
CID 134345880
tert-butyl N-(3-ethenyl-4-fluoro-5-methylphenyl)carbamate
CID 178053772
N-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxamide
CID 166233377
N-(1-methylpyrazol-4-yl)-2-(prop-2-enylamino)acetamide
CID 79286309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate (CID 134341587) is tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate is C=Cc1c(/C=C(\C)c2c(C)cc(NC(=O)CCl)cc2F)c(-c2cnn(C)c2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate?
The InChIKey is YIVITKAROIHLNT-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H29ClFN5O3/c1-8-21-19(10-16(3)23-15(2)9-18(11-20(23)28)30-22(34)12-27)24(17-13-29-32(7)14-17)31-33(21)25(35)36-26(4,5)6/h8-11,13-14H,1,12H2,2-7H3,(H,30,34)/b16-10+.
What are the key properties of tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate?
tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate has a molecular weight of 514.00 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 134341587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).