4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid

C18H21N3O4 — CID 138384797

IUPAC4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid
SMILESCCc1ccc(-c2cc(C(=O)N3CCOCC(C(=O)O)C3)[nH]n2)cc1
InChIInChI=1S/C18H21N3O4/c1-2-12-3-5-13(6-4-12)15-9-16(20-19-15)17(22)21-7-8-25-11-14(10-21)18(23)24/h3-6,9,14H,2,7-8,10-11H2,1H3,(H,19,20)(H,23,24)
InChIKeyOXUZAPJQWUWCQI-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.81
Rot. Bonds4

About 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid

4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid (PubChem CID 138384797) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid
PubChem CID138384797
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid
SMILESCCc1ccc(-c2cc(C(=O)N3CCOCC(C(=O)O)C3)[nH]n2)cc1
InChIInChI=1S/C18H21N3O4/c1-2-12-3-5-13(6-4-12)15-9-16(20-19-15)17(22)21-7-8-25-11-14(10-21)18(23)24/h3-6,9,14H,2,7-8,10-11H2,1H3,(H,19,20)(H,23,24)
InChIKeyOXUZAPJQWUWCQI-UHFFFAOYSA-N
XLogP1.81
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 154910846
[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-[3-(1-hydroxycyclopropyl)piperidin-1-yl]methanone
CID 138386403
[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 72919306
1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid
CID 74246250
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582
[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 39557320
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20906489
1-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354559
6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone
CID 119060791
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid (CID 138384797) is 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid is CCc1ccc(-c2cc(C(=O)N3CCOCC(C(=O)O)C3)[nH]n2)cc1.
What is the InChIKey of 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The InChIKey is OXUZAPJQWUWCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-12-3-5-13(6-4-12)15-9-16(20-19-15)17(22)21-7-8-25-11-14(10-21)18(23)24/h3-6,9,14H,2,7-8,10-11H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid?
4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138384797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).