(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H19N3O4 — CID 124717628

IUPAC(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
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)/t9-,10-,11-,12-/m1/s1
InChIKeyYACKRCOHVOEAOY-DDHJBXDOSA-N
MW293.32 g/mol
LogP0.22
Rot. Bonds4

About (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124717628) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124717628
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
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)/t9-,10-,11-,12-/m1/s1
InChIKeyYACKRCOHVOEAOY-DDHJBXDOSA-N
XLogP0.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945620
(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51428115
2-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 112669577
N-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 112669514
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 103955881
(1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124717713
(1S,3R,4R)-3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155498362
5-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688886
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylpiperazine-2-carboxamide
CID 112669965
(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555782
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724780

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124717628) is (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1nn(C)cc1CNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YACKRCOHVOEAOY-DDHJBXDOSA-N. 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)/t9-,10-,11-,12-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124717628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).