methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate

C16H17N3O4 — CID 97427996

IUPACmethyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cnn([C@H]3CCOC3)c2)cc1
InChIInChI=1S/C16H17N3O4/c1-22-16(21)12-4-2-11(3-5-12)15(20)18-13-8-17-19(9-13)14-6-7-23-10-14/h2-5,8-9,14H,6-7,10H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyAWRYIXNUWJQJRJ-AWEZNQCLSA-N
MW315.33 g/mol
LogP1.88
Rot. Bonds4

About methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate

methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate (PubChem CID 97427996) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate
PubChem CID97427996
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Namemethyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cnn([C@H]3CCOC3)c2)cc1
InChIInChI=1S/C16H17N3O4/c1-22-16(21)12-4-2-11(3-5-12)15(20)18-13-8-17-19(9-13)14-6-7-23-10-14/h2-5,8-9,14H,6-7,10H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyAWRYIXNUWJQJRJ-AWEZNQCLSA-N
XLogP1.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-pyrrol-1-ylbenzamide
CID 97427952
6-oxo-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-1H-pyridine-3-carboxamide
CID 97427968
3-methyl-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]benzamide
CID 97428025
6-oxo-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1H-pyridine-3-carboxamide
CID 97427967
2-methoxy-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyridine-3-carboxamide
CID 97428006
4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 90597657
3-methoxy-1-methyl-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 97428103
2-chloro-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzamide
CID 71810085
N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]furan-2-carboxamide
CID 97428071
3,5-dimethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 71810179
N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]thiophene-2-carboxamide
CID 97428073
1-tert-butyl-3-[1-(oxolan-3-yl)pyrazol-4-yl]urea
CID 72719638

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate (CID 97427996) is methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cnn([C@H]3CCOC3)c2)cc1.
What is the InChIKey of methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate?
The InChIKey is AWRYIXNUWJQJRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-22-16(21)12-4-2-11(3-5-12)15(20)18-13-8-17-19(9-13)14-6-7-23-10-14/h2-5,8-9,14H,6-7,10H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate?
methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate has a molecular weight of 315.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 97427996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).