trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C22H28N4O3 — CID 27522016

IUPACtrans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C22H28N4O3/c1-14-15(13-26(5)25-14)12-23-17-8-6-7-9-18(17)24-19(27)16-10-11-22(4,20(28)29)21(16,2)3/h6-9,12-13,16H,10-11H2,1-5H3,(H,24,27)(H,28,29)/b23-12+/t16-,22+/m0/s1
InChIKeyIBJCDXKRRNMNMA-YCYFYPMKSA-N
MW396.49 g/mol
LogP3.94
Rot. Bonds5

About trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 27522016) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID27522016
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametrans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C22H28N4O3/c1-14-15(13-26(5)25-14)12-23-17-8-6-7-9-18(17)24-19(27)16-10-11-22(4,20(28)29)21(16,2)3/h6-9,12-13,16H,10-11H2,1-5H3,(H,24,27)(H,28,29)/b23-12+/t16-,22+/m0/s1
InChIKeyIBJCDXKRRNMNMA-YCYFYPMKSA-N
XLogP3.94
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 27522016) is trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is IBJCDXKRRNMNMA-YCYFYPMKSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-15(13-26(5)25-14)12-23-17-8-6-7-9-18(17)24-19(27)16-10-11-22(4,20(28)29)21(16,2)3/h6-9,12-13,16H,10-11H2,1-5H3,(H,24,27)(H,28,29)/b23-12+/t16-,22+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 27522016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).