1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid

C24H35N3O5 — CID 91439058

IUPAC1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
SMILESCC(C)COc1c(C(=O)O)cnn1C=CC(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C24H35N3O5/c1-14(2)13-32-20-18(21(28)29)12-25-27(20)6-5-23(3,4)22(30)26-19-16-7-15-8-17(19)11-24(31,9-15)10-16/h5-6,12,14-17,19,31H,7-11,13H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyNGUZOFAWAJJBJR-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.17
Rot. Bonds8

About 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid

1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid (PubChem CID 91439058) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
PubChem CID91439058
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
SMILESCC(C)COc1c(C(=O)O)cnn1C=CC(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C24H35N3O5/c1-14(2)13-32-20-18(21(28)29)12-25-27(20)6-5-23(3,4)22(30)26-19-16-7-15-8-17(19)11-24(31,9-15)10-16/h5-6,12,14-17,19,31H,7-11,13H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyNGUZOFAWAJJBJR-UHFFFAOYSA-N
XLogP3.17
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
1-[(E)-4-(ethylideneamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 163621025
4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate
CID 91104823
4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 159976922
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
methyl N-[(E)-4-[4-[[5-(carbamoyloxymethyl)-2-adamantyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168678
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 74425001

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid (CID 91439058) is 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid is CC(C)COc1c(C(=O)O)cnn1C=CC(C)(C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The InChIKey is NGUZOFAWAJJBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-14(2)13-32-20-18(21(28)29)12-25-27(20)6-5-23(3,4)22(30)26-19-16-7-15-8-17(19)11-24(31,9-15)10-16/h5-6,12,14-17,19,31H,7-11,13H2,1-4H3,(H,26,30)(H,28,29).
What are the key properties of 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid is sourced from PubChem (CID 91439058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).