1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C20H23N5O3 — CID 19506246

IUPAC1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1cccc(Cn2nc(C)c(NC(=O)C(C)n3ccc(C(=O)O)n3)c2C)c1
InChIInChI=1S/C20H23N5O3/c1-12-6-5-7-16(10-12)11-25-14(3)18(13(2)22-25)21-19(26)15(4)24-9-8-17(23-24)20(27)28/h5-10,15H,11H2,1-4H3,(H,21,26)(H,27,28)
InChIKeySQKSWKPNFUCAGT-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.95
Rot. Bonds6

About 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19506246) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19506246
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1cccc(Cn2nc(C)c(NC(=O)C(C)n3ccc(C(=O)O)n3)c2C)c1
InChIInChI=1S/C20H23N5O3/c1-12-6-5-7-16(10-12)11-25-14(3)18(13(2)22-25)21-19(26)15(4)24-9-8-17(23-24)20(27)28/h5-10,15H,11H2,1-4H3,(H,21,26)(H,27,28)
InChIKeySQKSWKPNFUCAGT-UHFFFAOYSA-N
XLogP2.95
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504445
1-[1-[[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504517
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19346627
1-[1-[[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506405
1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17249732
1-[(2R)-butan-2-yl]-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 29057298
2-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346727
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19534194
1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504909
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404297
1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504430
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335833

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19506246) is 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is Cc1cccc(Cn2nc(C)c(NC(=O)C(C)n3ccc(C(=O)O)n3)c2C)c1.
What is the InChIKey of 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is SQKSWKPNFUCAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12-6-5-7-16(10-12)11-25-14(3)18(13(2)22-25)21-19(26)15(4)24-9-8-17(23-24)20(27)28/h5-10,15H,11H2,1-4H3,(H,21,26)(H,27,28).
What are the key properties of 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19506246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).