3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C14H18N3O4- — CID 4988276

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1nn(C)cc1CNC(=O)C1C2CCC(O2)C1C(=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-7-8(6-17(2)16-7)5-15-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h6,9-12H,3-5H2,1-2H3,(H,15,18)(H,19,20)/p-1
InChIKeyYACKRCOHVOEAOY-UHFFFAOYSA-M
MW292.31 g/mol
LogP-1.11
Rot. Bonds4

About 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 4988276) has the molecular formula C14H18N3O4- and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID4988276
Molecular FormulaC14H18N3O4-
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1nn(C)cc1CNC(=O)C1C2CCC(O2)C1C(=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-7-8(6-17(2)16-7)5-15-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h6,9-12H,3-5H2,1-2H3,(H,15,18)(H,19,20)/p-1
InChIKeyYACKRCOHVOEAOY-UHFFFAOYSA-M
XLogP-1.11
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 3241914
3-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 3361329
3-{[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4769945
3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4771349
trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 7732540
cis-(1S,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 7732543
cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 7732545
trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 7732547
(1S,2S,3R,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11863511
(1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11880753
3-({[1-(1-ethyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17024153
3-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}carbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17024190

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 4988276) is 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is Cc1nn(C)cc1CNC(=O)C1C2CCC(O2)C1C(=O)[O-].
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YACKRCOHVOEAOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N3O4/c1-7-8(6-17(2)16-7)5-15-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h6,9-12H,3-5H2,1-2H3,(H,15,18)(H,19,20)/p-1.
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 292.31 g/mol, XLogP of -1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 4988276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).