1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid

C14H21N3O3 — CID 19622340

IUPAC1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)NC1CCCCCCC1
InChIInChI=1S/C14H21N3O3/c18-13(10-17-9-11(8-15-17)14(19)20)16-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10H2,(H,16,18)(H,19,20)
InChIKeyCYXFYBMGYNFTSZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.81
Rot. Bonds4

About 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19622340) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19622340
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)NC1CCCCCCC1
InChIInChI=1S/C14H21N3O3/c18-13(10-17-9-11(8-15-17)14(19)20)16-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10H2,(H,16,18)(H,19,20)
InChIKeyCYXFYBMGYNFTSZ-UHFFFAOYSA-N
XLogP1.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-2-carboxylic acid
CID 120537481
(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514198
2-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621986
1-[2-(cyclohexylamino)-2-oxoethyl]-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide
CID 119502724
2-[4-[4-(aminomethyl)piperidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide
CID 119423613
1-[3-(cyclopropylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622515
2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119348304
(1-cyclopropylcyclopropyl) 1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carboxylate
CID 71974818
2-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide;hydrochloride
CID 119633259
4-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 120534951
2-[4-[4-(1-aminoethyl)piperidine-1-carbonyl]pyrazol-1-yl]-N-cyclohexylacetamide
CID 119519390
(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 119367660

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19622340) is 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)NC1CCCCCCC1.
What is the InChIKey of 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is CYXFYBMGYNFTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-13(10-17-9-11(8-15-17)14(19)20)16-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10H2,(H,16,18)(H,19,20).
What are the key properties of 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 279.34 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 1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).