potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C18H19KN4O3 — CID 167754554

IUPACpotassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESO=C([O-])[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)Nc1cnn(Cc2ccccc2)c1.[K+]
InChIInChI=1S/C18H20N4O3.K/c23-17(24)16-13-6-7-15(8-13)22(16)18(25)20-14-9-19-21(11-14)10-12-4-2-1-3-5-12;/h1-5,9,11,13,15-16H,6-8,10H2,(H,20,25)(H,23,24);/q;+1/p-1/t13-,15+,16-;/m0./s1
InChIKeyDVOJLZUFDUWVIU-KXUOJWSUSA-M
MW378.47 g/mol
LogP-1.93
Rot. Bonds4

About potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 167754554) has the molecular formula C18H19KN4O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namepotassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID167754554
Molecular FormulaC18H19KN4O3
Molecular Weight378.47 g/mol
Exact Mass378.11
IUPAC Namepotassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESO=C([O-])[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)Nc1cnn(Cc2ccccc2)c1.[K+]
InChIInChI=1S/C18H20N4O3.K/c23-17(24)16-13-6-7-15(8-13)22(16)18(25)20-14-9-19-21(11-14)10-12-4-2-1-3-5-12;/h1-5,9,11,13,15-16H,6-8,10H2,(H,20,25)(H,23,24);/q;+1/p-1/t13-,15+,16-;/m0./s1
InChIKeyDVOJLZUFDUWVIU-KXUOJWSUSA-M
XLogP-1.93
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1-benzylpyrazol-4-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111521201
N-(1-benzylpyrazol-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014209
N-(1-benzylpyrazol-4-yl)-3-chloropropanamide
CID 54867188
3,5-diacetamido-N-(1-benzylpyrazol-4-yl)benzamide
CID 60552582
N-(1-benzylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 63006125
5-amino-N-(1-benzylpyrazol-4-yl)pyrazolidine-3-carboxamide
CID 77042902
N-(1-benzylpyrazol-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]acetamide
CID 138048170
N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97016106
(3R)-1-N-(1-benzylpyrazol-4-yl)-3-N-methylpiperidine-1,3-dicarboxamide
CID 95899241
3-[(1-benzylpyrazol-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3439709
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
N-(1-benzylpyrazol-4-yl)-4-(2-phenylethoxy)butanamide
CID 55947082

Frequently Asked Questions

What is the IUPAC name of potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 167754554) is potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)Nc1cnn(Cc2ccccc2)c1.[K+].
What is the InChIKey of potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is DVOJLZUFDUWVIU-KXUOJWSUSA-M. The full InChI is InChI=1S/C18H20N4O3.K/c23-17(24)16-13-6-7-15(8-13)22(16)18(25)20-14-9-19-21(11-14)10-12-4-2-1-3-5-12;/h1-5,9,11,13,15-16H,6-8,10H2,(H,20,25)(H,23,24);/q;+1/p-1/t13-,15+,16-;/m0./s1.
What are the key properties of potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 378.47 g/mol, XLogP of -1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 167754554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).