(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H21N3O4 — CID 51428115

IUPAC(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(C)c(C)c1CNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H21N3O4/c1-7-9(8(2)18(3)17-7)6-16-14(19)12-10-4-5-11(22-10)13(12)15(20)21/h10-13H,4-6H2,1-3H3,(H,16,19)(H,20,21)/t10-,11+,12-,13+/m1/s1
InChIKeyFJJQBBLQDBWKOM-XQHKEYJVSA-N
MW307.35 g/mol
LogP0.53
Rot. Bonds4

About (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51428115) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51428115
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(C)c(C)c1CNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H21N3O4/c1-7-9(8(2)18(3)17-7)6-16-14(19)12-10-4-5-11(22-10)13(12)15(20)21/h10-13H,4-6H2,1-3H3,(H,16,19)(H,20,21)/t10-,11+,12-,13+/m1/s1
InChIKeyFJJQBBLQDBWKOM-XQHKEYJVSA-N
XLogP0.53
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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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-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4988270
2-(3,5-Dimethylpyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 3483846
3-{[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4769945
3-{[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4770665
3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4771349
3-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 4988276
3-({[1-(1-ethyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17024153
3-{[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17026832
3-[(1-Ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 19577898
(1R,2R,3S,4S)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 25726052
(1R,2R,3R,4S)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 25726054

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 51428115) is (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1nn(C)c(C)c1CNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FJJQBBLQDBWKOM-XQHKEYJVSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-7-9(8(2)18(3)17-7)6-16-14(19)12-10-4-5-11(22-10)13(12)15(20)21/h10-13H,4-6H2,1-3H3,(H,16,19)(H,20,21)/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51428115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).