benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate

C17H14N2O2 — CID 134840457

IUPACbenzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate
SMILES[2H]c1c(-c2ccccc2)n[nH]c1C(=O)OCc1ccccc1
InChIInChI=1S/C17H14N2O2/c20-17(21-12-13-7-3-1-4-8-13)16-11-15(18-19-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,18,19)/i11D
InChIKeyIKEKUEGIXGTYNJ-WORMITQPSA-N
MW279.32 g/mol
LogP3.43
Rot. Bonds4

About benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate

benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 134840457) has the molecular formula C17H14N2O2 and a molecular weight of 279.32 g/mol. Its IUPAC name is benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID134840457
Molecular FormulaC17H14N2O2
Molecular Weight279.32 g/mol
Exact Mass279.11
IUPAC Namebenzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate
SMILES[2H]c1c(-c2ccccc2)n[nH]c1C(=O)OCc1ccccc1
InChIInChI=1S/C17H14N2O2/c20-17(21-12-13-7-3-1-4-8-13)16-11-15(18-19-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,18,19)/i11D
InChIKeyIKEKUEGIXGTYNJ-WORMITQPSA-N
XLogP3.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate
CID 91757662
(3-methyl-1,2-oxazol-5-yl)methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 9477490
benzyl benzoate
CID 2345
benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate
CID 86698188
3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 4017523
N,N-dibenzyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870925
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate
CID 100663799
(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate
CID 65127067
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
CID 174906307
CID 174906307

Frequently Asked Questions

What is the IUPAC name of benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate (CID 134840457) is benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate is [2H]c1c(-c2ccccc2)n[nH]c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is IKEKUEGIXGTYNJ-WORMITQPSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-17(21-12-13-7-3-1-4-8-13)16-11-15(18-19-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,18,19)/i11D.
What are the key properties of benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate?
benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 134840457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).