(2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate

C19H23N3O3 — CID 91652114

IUPAC(2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESCC(=O)NCC(OC(=O)c1n[nH]c2c1CCCCC2)c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-13(23)20-12-17(14-8-4-2-5-9-14)25-19(24)18-15-10-6-3-7-11-16(15)21-22-18/h2,4-5,8-9,17H,3,6-7,10-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyZBKFJPWKNUJOAP-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.71
Rot. Bonds5

About (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate

(2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate (PubChem CID 91652114) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
PubChem CID91652114
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESCC(=O)NCC(OC(=O)c1n[nH]c2c1CCCCC2)c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-13(23)20-12-17(14-8-4-2-5-9-14)25-19(24)18-15-10-6-3-7-11-16(15)21-22-18/h2,4-5,8-9,17H,3,6-7,10-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyZBKFJPWKNUJOAP-UHFFFAOYSA-N
XLogP2.71
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The IUPAC name of (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate (CID 91652114) is (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate.
What is the SMILES notation for (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The canonical SMILES for (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate is CC(=O)NCC(OC(=O)c1n[nH]c2c1CCCCC2)c1ccccc1.
What is the InChIKey of (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The InChIKey is ZBKFJPWKNUJOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13(23)20-12-17(14-8-4-2-5-9-14)25-19(24)18-15-10-6-3-7-11-16(15)21-22-18/h2,4-5,8-9,17H,3,6-7,10-12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
(2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1-phenylethyl) 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 91652114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).