(5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate

C13H14N4O2 — CID 176916828

IUPAC(5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate
SMILESNc1c(OC(=O)N2CCC2)cnn1-c1ccccc1
InChIInChI=1S/C13H14N4O2/c14-12-11(19-13(18)16-7-4-8-16)9-15-17(12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,14H2
InChIKeyGUTOZNLOVFAIBR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.66
Rot. Bonds2

About (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate

(5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate (PubChem CID 176916828) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate.

Molecular Properties

Compound Name(5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate
PubChem CID176916828
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate
SMILESNc1c(OC(=O)N2CCC2)cnn1-c1ccccc1
InChIInChI=1S/C13H14N4O2/c14-12-11(19-13(18)16-7-4-8-16)9-15-17(12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,14H2
InChIKeyGUTOZNLOVFAIBR-UHFFFAOYSA-N
XLogP1.66
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-amino-1-phenylpyrazol-4-yl) hydrogen carbonate
CID 70483568
5-amino-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 14118804
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
2-(5-amino-1-phenylpyrazol-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 164662725
(2-chloro-3-pyridinyl) azetidine-1-carboxylate
CID 169229257
1-(5-amino-1-phenylpyrazol-4-yl)propan-1-one
CID 15112560
[5-amino-1-(2-methoxyphenyl)pyrazol-4-yl] carbamate
CID 67041372
(5-amino-1-phenylpyrazol-4-yl)-(1-benzoylpyrrolidin-3-yl)methanone
CID 110239730
[5-amino-1-(2,6-dimethylphenyl)pyrazol-4-yl] carbamate
CID 67041420
phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
CID 110799294
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 90787566

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate?
The IUPAC name of (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate (CID 176916828) is (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate.
What is the SMILES notation for (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate?
The canonical SMILES for (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate is Nc1c(OC(=O)N2CCC2)cnn1-c1ccccc1.
What is the InChIKey of (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate?
The InChIKey is GUTOZNLOVFAIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-12-11(19-13(18)16-7-4-8-16)9-15-17(12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,14H2.
What are the key properties of (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate?
(5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-phenylpyrazol-4-yl) azetidine-1-carboxylate is sourced from PubChem (CID 176916828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).