methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate

C18H21N3O4 — CID 95142378

IUPACmethyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)n(-c2ccccc2)n1
InChIInChI=1S/C18H21N3O4/c1-12(16-9-6-10-25-16)19-17(22)15-11-14(18(23)24-2)20-21(15)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,6,9-10H2,1-2H3,(H,19,22)/t12-,16+/m1/s1
InChIKeyILJRRLVOFDHHHX-WBMJQRKESA-N
MW343.38 g/mol
LogP1.96
Rot. Bonds5

About methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate

methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 95142378) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate
PubChem CID95142378
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)n(-c2ccccc2)n1
InChIInChI=1S/C18H21N3O4/c1-12(16-9-6-10-25-16)19-17(22)15-11-14(18(23)24-2)20-21(15)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,6,9-10H2,1-2H3,(H,19,22)/t12-,16+/m1/s1
InChIKeyILJRRLVOFDHHHX-WBMJQRKESA-N
XLogP1.96
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-oxo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-1-phenylpyridazine-3-carboxamide
CID 35240540
5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-2-phenyltriazole-4-carboxamide
CID 35243595
methyl 5-[[(1S)-1-[(2R)-oxolan-2-yl]ethyl]carbamoyl]thiophene-2-carboxylate
CID 35252676
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-phenoxybenzamide
CID 35273707
6-oxo-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 35222787
1-(3-methoxyphenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]triazole-4-carboxamide
CID 35265921
N-[1-(oxolan-2-yl)ethyl]quinoxaline-2-carboxamide
CID 47167763
methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate
CID 86971030
methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate
CID 95327366
5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
CID 124693697
1,5-dimethyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrole-2-carboxamide
CID 35246071
2-ethyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390415

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate (CID 95142378) is methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate is COC(=O)c1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is ILJRRLVOFDHHHX-WBMJQRKESA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(16-9-6-10-25-16)19-17(22)15-11-14(18(23)24-2)20-21(15)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,6,9-10H2,1-2H3,(H,19,22)/t12-,16+/m1/s1.
What are the key properties of methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate?
methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 95142378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).