1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

C16H13BrFN5O3 — CID 19502639

IUPAC1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H13BrFN5O3/c17-13-8-23(6-10-1-3-12(18)4-2-10)21-15(13)20-14(24)9-22-7-11(5-19-22)16(25)26/h1-5,7-8H,6,9H2,(H,25,26)(H,20,21,24)
InChIKeyHDJHOXQJVQPMNZ-UHFFFAOYSA-N
MW422.21 g/mol
LogP2.37
Rot. Bonds6

About 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502639) has the molecular formula C16H13BrFN5O3 and a molecular weight of 422.21 g/mol. Its IUPAC name is 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502639
Molecular FormulaC16H13BrFN5O3
Molecular Weight422.21 g/mol
Exact Mass421.02
IUPAC Name1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H13BrFN5O3/c17-13-8-23(6-10-1-3-12(18)4-2-10)21-15(13)20-14(24)9-22-7-11(5-19-22)16(25)26/h1-5,7-8H,6,9H2,(H,25,26)(H,20,21,24)
InChIKeyHDJHOXQJVQPMNZ-UHFFFAOYSA-N
XLogP2.37
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

3-(4-bromo-1H-pyrazol-1-yl)-N-[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]propanamide
CID 4771122
5-({[1-(4-Fluorobenzyl)-1H-pyrazol-3-YL]amino}carbonyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 19494157
1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 19281139
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19285035
1-ethyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 19285037
3-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19285099
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19285191
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19285215
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
CID 19285228
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19285230
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19285857
1-ethyl-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 19285858

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502639) is 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccc(F)cc2)cc1Br.
What is the InChIKey of 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is HDJHOXQJVQPMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O3/c17-13-8-23(6-10-1-3-12(18)4-2-10)21-15(13)20-14(24)9-22-7-11(5-19-22)16(25)26/h1-5,7-8H,6,9H2,(H,25,26)(H,20,21,24).
What are the key properties of 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 422.21 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).