tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate

C16H22N4O3 — CID 68597474

IUPACtert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate
SMILESCNC(=O)Nc1ccc(C2=NN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)20-10-9-13(19-20)11-5-7-12(8-6-11)18-14(21)17-4/h5-8H,9-10H2,1-4H3,(H2,17,18,21)
InChIKeyOXBFZWZLHRAQAM-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate

tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate (PubChem CID 68597474) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate
PubChem CID68597474
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nametert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate
SMILESCNC(=O)Nc1ccc(C2=NN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)20-10-9-13(19-20)11-5-7-12(8-6-11)18-14(21)17-4/h5-8H,9-10H2,1-4H3,(H2,17,18,21)
InChIKeyOXBFZWZLHRAQAM-UHFFFAOYSA-N
XLogP2.78
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea
CID 59355853
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647180
tert-butyl 5-(trifluoromethyl)-3,4-dihydropyrazole-2-carboxylate
CID 141437565
tert-butyl 5-methoxycarbonyloxy-3,4-dihydropyrazole-2-carboxylate
CID 70272122
2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355829
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
tert-butyl 4-[4-(imidazo[1,2-a]pyridin-6-ylcarbamoylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86701927
1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
CID 142308386
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
CID 61324339
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate (CID 68597474) is tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate is CNC(=O)Nc1ccc(C2=NN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate?
The InChIKey is OXBFZWZLHRAQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)20-10-9-13(19-20)11-5-7-12(8-6-11)18-14(21)17-4/h5-8H,9-10H2,1-4H3,(H2,17,18,21).
What are the key properties of tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate?
tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(methylcarbamoylamino)phenyl]-3,4-dihydropyrazole-2-carboxylate is sourced from PubChem (CID 68597474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).