tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate

C15H21FN4O3 — CID 154637530

IUPACtert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1cc2c(n1)CCNC2=O
InChIInChI=1S/C15H21FN4O3/c1-15(2,3)23-14(22)18-7-10(6-16)8-20-9-11-12(19-20)4-5-17-13(11)21/h6,9H,4-5,7-8H2,1-3H3,(H,17,21)(H,18,22)/b10-6+
InChIKeyGKLMHRTZTIBEEY-UXBLZVDNSA-N
MW324.36 g/mol
LogP1.55
Rot. Bonds4

About tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate (PubChem CID 154637530) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate
PubChem CID154637530
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1cc2c(n1)CCNC2=O
InChIInChI=1S/C15H21FN4O3/c1-15(2,3)23-14(22)18-7-10(6-16)8-20-9-11-12(19-20)4-5-17-13(11)21/h6,9H,4-5,7-8H2,1-3H3,(H,17,21)(H,18,22)/b10-6+
InChIKeyGKLMHRTZTIBEEY-UXBLZVDNSA-N
XLogP1.55
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 96327793
CID 96327793
CID 119047350
CID 119047350
CID 124872389
CID 124872389
CID 126837311
CID 126837311
CID 134554101
CID 134554101
CID 151917772
CID 151917772
CID 154637358
CID 154637358
CID 154637368
CID 154637368
CID 154637386
CID 154637386
CID 154637405
CID 154637405
CID 154637419
CID 154637419
CID 154637426
CID 154637426

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate (CID 154637530) is tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)Cn1cc2c(n1)CCNC2=O.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate?
The InChIKey is GKLMHRTZTIBEEY-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-15(2,3)23-14(22)18-7-10(6-16)8-20-9-11-12(19-20)4-5-17-13(11)21/h6,9H,4-5,7-8H2,1-3H3,(H,17,21)(H,18,22)/b10-6+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate has a molecular weight of 324.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 154637530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).