ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H23F2N3O3 — CID 164688690

IUPACethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(C(F)F)[nH]n1
InChIInChI=1S/C21H23F2N3O3/c1-2-29-20(28)21(11-13-6-4-3-5-7-13)12-14-8-9-17(21)26(14)19(27)16-10-15(18(22)23)24-25-16/h3-7,10,14,17-18H,2,8-9,11-12H2,1H3,(H,24,25)/t14-,17+,21+/m1/s1
InChIKeyRKVOVVZMJWZLCU-FNXXIHLHSA-N
MW403.43 g/mol
LogP3.52
Rot. Bonds6

About ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164688690) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164688690
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Nameethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(C(F)F)[nH]n1
InChIInChI=1S/C21H23F2N3O3/c1-2-29-20(28)21(11-13-6-4-3-5-7-13)12-14-8-9-17(21)26(14)19(27)16-10-15(18(22)23)24-25-16/h3-7,10,14,17-18H,2,8-9,11-12H2,1H3,(H,24,25)/t14-,17+,21+/m1/s1
InChIKeyRKVOVVZMJWZLCU-FNXXIHLHSA-N
XLogP3.52
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164688690) is ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(C(F)F)[nH]n1.
What is the InChIKey of ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RKVOVVZMJWZLCU-FNXXIHLHSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-2-29-20(28)21(11-13-6-4-3-5-7-13)12-14-8-9-17(21)26(14)19(27)16-10-15(18(22)23)24-25-16/h3-7,10,14,17-18H,2,8-9,11-12H2,1H3,(H,24,25)/t14-,17+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-benzyl-7-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164688690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).