4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate

C22H22N3O4- — CID 5184450

IUPAC4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate
SMILESCc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)CCC(=O)[O-]
InChIInChI=1S/C22H23N3O4/c1-15-22(23-20(26)11-12-21(27)28)16(2)25(24-15)14-17-7-6-10-19(13-17)29-18-8-4-3-5-9-18/h3-10,13H,11-12,14H2,1-2H3,(H,23,26)(H,27,28)/p-1
InChIKeyWOSIKKOPTJKCLS-UHFFFAOYSA-M
MW392.44 g/mol
LogP2.81
Rot. Bonds8

About 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate

4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate (PubChem CID 5184450) has the molecular formula C22H22N3O4- and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate
PubChem CID5184450
Molecular FormulaC22H22N3O4-
Molecular Weight392.44 g/mol
Exact Mass392.16
IUPAC Name4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate
SMILESCc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)CCC(=O)[O-]
InChIInChI=1S/C22H23N3O4/c1-15-22(23-20(26)11-12-21(27)28)16(2)25(24-15)14-17-7-6-10-19(13-17)29-18-8-4-3-5-9-18/h3-10,13H,11-12,14H2,1-2H3,(H,23,26)(H,27,28)/p-1
InChIKeyWOSIKKOPTJKCLS-UHFFFAOYSA-M
XLogP2.81
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19679536
(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124775003
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19679493
1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504909
(E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 6003432
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525552
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19405944
1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679507
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539875
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 19337840
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22203126
2-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346727

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate (CID 5184450) is 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate is Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)CCC(=O)[O-].
What is the InChIKey of 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate?
The InChIKey is WOSIKKOPTJKCLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N3O4/c1-15-22(23-20(26)11-12-21(27)28)16(2)25(24-15)14-17-7-6-10-19(13-17)29-18-8-4-3-5-9-18/h3-10,13H,11-12,14H2,1-2H3,(H,23,26)(H,27,28)/p-1.
What are the key properties of 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate?
4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate has a molecular weight of 392.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 5184450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).