1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid

C11H12ClN5O3 — CID 19622359

IUPAC1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)NCCn1cc(Cl)cn1
InChIInChI=1S/C11H12ClN5O3/c12-9-4-15-16(6-9)2-1-13-10(18)7-17-5-8(3-14-17)11(19)20/h3-6H,1-2,7H2,(H,13,18)(H,19,20)
InChIKeyIXLUOWYRZHECDB-UHFFFAOYSA-N
MW297.70 g/mol
LogP0.25
Rot. Bonds6

About 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19622359) has the molecular formula C11H12ClN5O3 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19622359
Molecular FormulaC11H12ClN5O3
Molecular Weight297.70 g/mol
Exact Mass297.06
IUPAC Name1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)NCCn1cc(Cl)cn1
InChIInChI=1S/C11H12ClN5O3/c12-9-4-15-16(6-9)2-1-13-10(18)7-17-5-8(3-14-17)11(19)20/h3-6H,1-2,7H2,(H,13,18)(H,19,20)
InChIKeyIXLUOWYRZHECDB-UHFFFAOYSA-N
XLogP0.25
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283543
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19283450
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377
2-(4-chlorophenoxy)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283314
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19283452
1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483150
1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid
CID 19483231
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19622359) is 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)NCCn1cc(Cl)cn1.
What is the InChIKey of 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is IXLUOWYRZHECDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O3/c12-9-4-15-16(6-9)2-1-13-10(18)7-17-5-8(3-14-17)11(19)20/h3-6H,1-2,7H2,(H,13,18)(H,19,20).
What are the key properties of 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 297.70 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).