tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate

C19H25FN4O2 — CID 118277281

IUPACtert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cc(F)cc(-c2c(N)cnn2C)c1
InChIInChI=1S/C19H25FN4O2/c1-6-7-16(23-18(25)26-19(2,3)4)12-8-13(10-14(20)9-12)17-15(21)11-22-24(17)5/h6,8-11,16H,1,7,21H2,2-5H3,(H,23,25)/t16-/m0/s1
InChIKeyOIVPGMYBFMHHSR-INIZCTEOSA-N
MW360.43 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate (PubChem CID 118277281) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate
PubChem CID118277281
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Nametert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cc(F)cc(-c2c(N)cnn2C)c1
InChIInChI=1S/C19H25FN4O2/c1-6-7-16(23-18(25)26-19(2,3)4)12-8-13(10-14(20)9-12)17-15(21)11-22-24(17)5/h6,8-11,16H,1,7,21H2,2-5H3,(H,23,25)/t16-/m0/s1
InChIKeyOIVPGMYBFMHHSR-INIZCTEOSA-N
XLogP3.95
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 101513372
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CID 2319260
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CID 41723515
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CID 47164271
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CID 71857090
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CID 75385179
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate (CID 118277281) is tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(F)cc(-c2c(N)cnn2C)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate?
The InChIKey is OIVPGMYBFMHHSR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-6-7-16(23-18(25)26-19(2,3)4)12-8-13(10-14(20)9-12)17-15(21)11-22-24(17)5/h6,8-11,16H,1,7,21H2,2-5H3,(H,23,25)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate has a molecular weight of 360.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate is sourced from PubChem (CID 118277281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).