1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

C17H16BrN5O3 — CID 19502836

IUPAC1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C17H16BrN5O3/c1-11-6-15(21-23(11)8-12-2-4-14(18)5-3-12)20-16(24)10-22-9-13(7-19-22)17(25)26/h2-7,9H,8,10H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyUSACFUYKZRHDCX-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502836) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502836
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C17H16BrN5O3/c1-11-6-15(21-23(11)8-12-2-4-14(18)5-3-12)20-16(24)10-22-9-13(7-19-22)17(25)26/h2-7,9H,8,10H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyUSACFUYKZRHDCX-UHFFFAOYSA-N
XLogP2.54
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502770
1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502775
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494626
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502515
3-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411510
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19337549
3-[4-[[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471409
1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502640
4-bromo-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19283969
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19337554

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502836) is 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is Cc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is USACFUYKZRHDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-11-6-15(21-23(11)8-12-2-4-14(18)5-3-12)20-16(24)10-22-9-13(7-19-22)17(25)26/h2-7,9H,8,10H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 418.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).