(1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C14H19N3O3 — CID 124714334

IUPAC(1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)nn1C
InChIInChI=1S/C14H19N3O3/c1-7-5-10(16-17(7)2)15-13(18)11-8-3-4-9(6-8)12(11)14(19)20/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,19,20)(H,15,16,18)/t8-,9-,11+,12+/m0/s1
InChIKeyKAUMZUIINAYFKC-GAIPPQHRSA-N
MW277.32 g/mol
LogP1.41
Rot. Bonds3

About (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124714334) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124714334
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)nn1C
InChIInChI=1S/C14H19N3O3/c1-7-5-10(16-17(7)2)15-13(18)11-8-3-4-9(6-8)12(11)14(19)20/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,19,20)(H,15,16,18)/t8-,9-,11+,12+/m0/s1
InChIKeyKAUMZUIINAYFKC-GAIPPQHRSA-N
XLogP1.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,5-dimethylpyrazol-3-yl)cyclopentanecarboxamide
CID 35761222
cis-(1R,2S)-2-[(1,5-dimethylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40641940
methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124858381
N-(1,5-dimethylpyrazol-3-yl)oxolane-2-carboxamide
CID 56725172
3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3238232
2-bromo-N-(1,5-dimethylpyrazol-3-yl)acetamide
CID 130496766
3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620296
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
3-[(1-methylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620276
(1S,2S,3S,4S)-3-[[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299736
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
1-tert-butyl-3-(1,5-dimethylpyrazol-3-yl)urea
CID 108813276

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124714334) is (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)nn1C.
What is the InChIKey of (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KAUMZUIINAYFKC-GAIPPQHRSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-7-5-10(16-17(7)2)15-13(18)11-8-3-4-9(6-8)12(11)14(19)20/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,19,20)(H,15,16,18)/t8-,9-,11+,12+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124714334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).