tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate

C17H22N4O4 — CID 122159001

IUPACtert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)18-10-9-12(22)19-14-13(20-21-15(14)23)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,24)(H,19,22)(H2,20,21,23)
InChIKeyPBSTXKAJBBYOBU-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate

tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate (PubChem CID 122159001) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate
PubChem CID122159001
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)18-10-9-12(22)19-14-13(20-21-15(14)23)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,24)(H,19,22)(H2,20,21,23)
InChIKeyPBSTXKAJBBYOBU-UHFFFAOYSA-N
XLogP2.22
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
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tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
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tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
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tert-butyl N-[3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-3-oxopropyl]carbamate
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tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
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tert-butyl N-[3-[(5-benzoyl-3H-indol-2-yl)amino]-3-oxopropyl]carbamate
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tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate (CID 122159001) is tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1c(-c2ccccc2)[nH][nH]c1=O.
What is the InChIKey of tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate?
The InChIKey is PBSTXKAJBBYOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)18-10-9-12(22)19-14-13(20-21-15(14)23)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,24)(H,19,22)(H2,20,21,23).
What are the key properties of tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 122159001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).