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

C17H17N5O3 — CID 19502770

IUPAC1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1ccccc1
InChIInChI=1S/C17H17N5O3/c1-12-7-15(20-22(12)9-13-5-3-2-4-6-13)19-16(23)11-21-10-14(8-18-21)17(24)25/h2-8,10H,9,11H2,1H3,(H,24,25)(H,19,20,23)
InChIKeyUUAKSQMTVBTXDL-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.77
Rot. Bonds6

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

1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502770) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502770
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1ccccc1
InChIInChI=1S/C17H17N5O3/c1-12-7-15(20-22(12)9-13-5-3-2-4-6-13)19-16(23)11-21-10-14(8-18-21)17(24)25/h2-8,10H,9,11H2,1H3,(H,24,25)(H,19,20,23)
InChIKeyUUAKSQMTVBTXDL-UHFFFAOYSA-N
XLogP1.77
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502836
1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502775
N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19337549
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19337554
3-[4-[[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471409
3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498375
(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337452
3-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411510
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 17052773
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19337548
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
CID 19403651
2-[4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504765

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502770) is 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid is Cc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1ccccc1.
What is the InChIKey of 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is UUAKSQMTVBTXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-12-7-15(20-22(12)9-13-5-3-2-4-6-13)19-16(23)11-21-10-14(8-18-21)17(24)25/h2-8,10H,9,11H2,1H3,(H,24,25)(H,19,20,23).
What are the key properties of 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).