(1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H23N3O3 — CID 124717713

IUPAC(1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(CNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c(C)n1
InChIInChI=1S/C16H23N3O3/c1-3-19-8-12(9(2)18-19)7-17-15(20)13-10-4-5-11(6-10)14(13)16(21)22/h8,10-11,13-14H,3-7H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-,13-,14+/m0/s1
InChIKeyYLHSDKQPHQCVNC-AUZPSNTRSA-N
MW305.38 g/mol
LogP1.57
Rot. Bonds5

About (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124717713) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124717713
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(CNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c(C)n1
InChIInChI=1S/C16H23N3O3/c1-3-19-8-12(9(2)18-19)7-17-15(20)13-10-4-5-11(6-10)14(13)16(21)22/h8,10-11,13-14H,3-7H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-,13-,14+/m0/s1
InChIKeyYLHSDKQPHQCVNC-AUZPSNTRSA-N
XLogP1.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620296
(1S,2S,3S,4R)-3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40610895
3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620316
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
CID 4200764
3-[(1-methylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620276
(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124717628
(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293473
3-[[1-ethyl-3-(furan-2-ylmethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17373864
(1S,2S,3S,4R)-3-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40619020
4-benzyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 122559335
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19288632
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-phenylpropanamide
CID 19288572

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124717713) is (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCn1cc(CNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c(C)n1.
What is the InChIKey of (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YLHSDKQPHQCVNC-AUZPSNTRSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-19-8-12(9(2)18-19)7-17-15(20)13-10-4-5-11(6-10)14(13)16(21)22/h8,10-11,13-14H,3-7H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-,13-,14+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(1-ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124717713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).