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

C16H13BrFN5O3 — CID 19502634

IUPAC1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C16H13BrFN5O3/c17-12-8-23(6-10-3-1-2-4-13(10)18)21-15(12)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)
InChIKeyLXNVVYJWSGLUPN-UHFFFAOYSA-N
MW422.21 g/mol
LogP2.37
Rot. Bonds6

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

1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502634) has the molecular formula C16H13BrFN5O3 and a molecular weight of 422.21 g/mol. Its IUPAC name is 1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502634
Molecular FormulaC16H13BrFN5O3
Molecular Weight422.21 g/mol
Exact Mass421.02
IUPAC Name1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C16H13BrFN5O3/c17-12-8-23(6-10-3-1-2-4-13(10)18)21-15(12)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)
InChIKeyLXNVVYJWSGLUPN-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502634) is 1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccccc2F)cc1Br.
What is the InChIKey of 1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is LXNVVYJWSGLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O3/c17-12-8-23(6-10-3-1-2-4-13(10)18)21-15(12)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-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[[4-bromo-1-[(2-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-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).