tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate

C13H22FN5O3 — CID 86593418

IUPACtert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cnn(CCF)c1N
InChIInChI=1S/C13H22FN5O3/c1-13(2,3)22-12(21)16-6-4-10(20)18-9-8-17-19(7-5-14)11(9)15/h8H,4-7,15H2,1-3H3,(H,16,21)(H,18,20)
InChIKeyPMRXSPPKBXLLDI-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.29
Rot. Bonds6

About tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 86593418) has the molecular formula C13H22FN5O3 and a molecular weight of 315.35 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID86593418
Molecular FormulaC13H22FN5O3
Molecular Weight315.35 g/mol
Exact Mass315.17
IUPAC Nametert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cnn(CCF)c1N
InChIInChI=1S/C13H22FN5O3/c1-13(2,3)22-12(21)16-6-4-10(20)18-9-8-17-19(7-5-14)11(9)15/h8H,4-7,15H2,1-3H3,(H,16,21)(H,18,20)
InChIKeyPMRXSPPKBXLLDI-UHFFFAOYSA-N
XLogP1.29
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate
CID 91118467
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CID 86597893
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
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tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate
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tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[5-(2-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384262
tert-butyl N-[3-oxo-3-(pyrazin-2-ylamino)propyl]carbamate
CID 122135229
tert-butyl N-[3-oxo-3-[(2-propan-2-ylpyrazol-3-yl)amino]propyl]carbamate
CID 30184302
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate
CID 51266128
tert-butyl N-[3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate (CID 86593418) is tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cnn(CCF)c1N.
What is the InChIKey of tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is PMRXSPPKBXLLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN5O3/c1-13(2,3)22-12(21)16-6-4-10(20)18-9-8-17-19(7-5-14)11(9)15/h8H,4-7,15H2,1-3H3,(H,16,21)(H,18,20).
What are the key properties of tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 315.35 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 86593418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).