(1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C15H20N3O3- — CID 11880753

IUPAC(1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1nn(C)cc1CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-8-11(7-18(2)17-8)6-16-14(19)12-9-3-4-10(5-9)13(12)15(20)21/h7,9-10,12-13H,3-6H2,1-2H3,(H,16,19)(H,20,21)/p-1/t9-,10+,12+,13+/m1/s1
InChIKeyWYDAUCJRTJIUBM-URBCHYCLSA-M
MW290.34 g/mol
LogP-0.24
Rot. Bonds4

About (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11880753) has the molecular formula C15H20N3O3- and a molecular weight of 290.34 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11880753
Molecular FormulaC15H20N3O3-
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name(1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1nn(C)cc1CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-8-11(7-18(2)17-8)6-16-14(19)12-9-3-4-10(5-9)13(12)15(20)21/h7,9-10,12-13H,3-6H2,1-2H3,(H,16,19)(H,20,21)/p-1/t9-,10+,12+,13+/m1/s1
InChIKeyWYDAUCJRTJIUBM-URBCHYCLSA-M
XLogP-0.24
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 11880753) is (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is Cc1nn(C)cc1CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WYDAUCJRTJIUBM-URBCHYCLSA-M. The full InChI is InChI=1S/C15H21N3O3/c1-8-11(7-18(2)17-8)6-16-14(19)12-9-3-4-10(5-9)13(12)15(20)21/h7,9-10,12-13H,3-6H2,1-2H3,(H,16,19)(H,20,21)/p-1/t9-,10+,12+,13+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 290.34 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11880753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).