1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C20H29N3O3 — CID 19504980

IUPAC1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCCC(NC(=O)C(C)n1cc(C(=O)O)cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29N3O3/c1-3-17(20-7-13-4-14(8-20)6-15(5-13)9-20)22-18(24)12(2)23-11-16(10-21-23)19(25)26/h10-15,17H,3-9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyFKHNHBONHKJPPG-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.25
Rot. Bonds6

About 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19504980) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19504980
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCCC(NC(=O)C(C)n1cc(C(=O)O)cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29N3O3/c1-3-17(20-7-13-4-14(8-20)6-15(5-13)9-20)22-18(24)12(2)23-11-16(10-21-23)19(25)26/h10-15,17H,3-9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyFKHNHBONHKJPPG-UHFFFAOYSA-N
XLogP3.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533100
N-[(1R)-1-(1-adamantyl)propyl]-2-(1-methylpyrazol-4-yl)-2-oxoacetamide
CID 52530427
N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562491
N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19535019
1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid
CID 19504978
1-butan-2-ylpyrazole-4-carboxylic acid
CID 61272060
N-[1-(1-adamantyl)propyl]-2-methylpyrazole-3-carboxamide
CID 17168155
1-[1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622483
2-[5-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482446
1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622412
1-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622504
1-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622428

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19504980) is 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CCC(NC(=O)C(C)n1cc(C(=O)O)cn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is FKHNHBONHKJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-17(20-7-13-4-14(8-20)6-15(5-13)9-20)22-18(24)12(2)23-11-16(10-21-23)19(25)26/h10-15,17H,3-9H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19504980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).