2-phenylethyl 1-carbamoylpyrazole-4-carboxylate

C13H13N3O3 — CID 69229129

IUPAC2-phenylethyl 1-carbamoylpyrazole-4-carboxylate
SMILESNC(=O)n1cc(C(=O)OCCc2ccccc2)cn1
InChIInChI=1S/C13H13N3O3/c14-13(18)16-9-11(8-15-16)12(17)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,14,18)
InChIKeyYJFABBBCUIERNL-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.21
Rot. Bonds4

About 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate

2-phenylethyl 1-carbamoylpyrazole-4-carboxylate (PubChem CID 69229129) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 1-carbamoylpyrazole-4-carboxylate
PubChem CID69229129
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name2-phenylethyl 1-carbamoylpyrazole-4-carboxylate
SMILESNC(=O)n1cc(C(=O)OCCc2ccccc2)cn1
InChIInChI=1S/C13H13N3O3/c14-13(18)16-9-11(8-15-16)12(17)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,14,18)
InChIKeyYJFABBBCUIERNL-UHFFFAOYSA-N
XLogP1.21
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylethyl indolizine-6-carboxylate
CID 127257807
2-phenylethyl 4-hydroxybenzoate
CID 11977778
bis(2-phenylethyl) pyridine-2,4-dicarboxylate
CID 69102039
2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate
CID 134044519
2-phenylethyl 5-aminopyridine-2-carboxylate
CID 81316626
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
2-phenylethyl 2-amino-1,3-thiazole-5-carboxylate
CID 170550057
2-phenylethyl acetate
CID 7654
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
2-phenylethyl 2-aminoprop-2-enoate
CID 19357551
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate?
The IUPAC name of 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate (CID 69229129) is 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate.
What is the SMILES notation for 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate?
The canonical SMILES for 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate is NC(=O)n1cc(C(=O)OCCc2ccccc2)cn1.
What is the InChIKey of 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate?
The InChIKey is YJFABBBCUIERNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-13(18)16-9-11(8-15-16)12(17)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,14,18).
What are the key properties of 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate?
2-phenylethyl 1-carbamoylpyrazole-4-carboxylate has a molecular weight of 259.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 1-carbamoylpyrazole-4-carboxylate is sourced from PubChem (CID 69229129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).