tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate

C16H29FN4O2 — CID 154764666

IUPACtert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate
SMILESCc1c(CC(CNCCF)CNC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C16H29FN4O2/c1-12-14(11-20-21(12)5)8-13(9-18-7-6-17)10-19-15(22)23-16(2,3)4/h11,13,18H,6-10H2,1-5H3,(H,19,22)
InChIKeyPTLYWFBLCVCMLT-UHFFFAOYSA-N
MW328.43 g/mol
LogP1.97
Rot. Bonds8

About tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate

tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate (PubChem CID 154764666) has the molecular formula C16H29FN4O2 and a molecular weight of 328.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate
PubChem CID154764666
Molecular FormulaC16H29FN4O2
Molecular Weight328.43 g/mol
Exact Mass328.23
IUPAC Nametert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate
SMILESCc1c(CC(CNCCF)CNC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C16H29FN4O2/c1-12-14(11-20-21(12)5)8-13(9-18-7-6-17)10-19-15(22)23-16(2,3)4/h11,13,18H,6-10H2,1-5H3,(H,19,22)
InChIKeyPTLYWFBLCVCMLT-UHFFFAOYSA-N
XLogP1.97
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate (CID 154764666) is tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate is Cc1c(CC(CNCCF)CNC(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate?
The InChIKey is PTLYWFBLCVCMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN4O2/c1-12-14(11-20-21(12)5)8-13(9-18-7-6-17)10-19-15(22)23-16(2,3)4/h11,13,18H,6-10H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate?
tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate has a molecular weight of 328.43 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-fluoroethylamino)propyl]carbamate is sourced from PubChem (CID 154764666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).