2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C27H35N3O3 — CID 58071713

IUPAC2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C3C4CC5CC(C4)CC3C5)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H35N3O3/c1-3-23-22(14-25(31)32)24(4-2)30(29-23)15-16-5-7-21(8-6-16)28-27(33)26-19-10-17-9-18(12-19)13-20(26)11-17/h5-8,17-20,26H,3-4,9-15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyHKHOGOMFGJBOCK-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.69
Rot. Bonds8

About 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071713) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071713
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C3C4CC5CC(C4)CC3C5)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H35N3O3/c1-3-23-22(14-25(31)32)24(4-2)30(29-23)15-16-5-7-21(8-6-16)28-27(33)26-19-10-17-9-18(12-19)13-20(26)11-17/h5-8,17-20,26H,3-4,9-15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyHKHOGOMFGJBOCK-UHFFFAOYSA-N
XLogP4.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071713) is 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)C3C4CC5CC(C4)CC3C5)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is HKHOGOMFGJBOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-3-23-22(14-25(31)32)24(4-2)30(29-23)15-16-5-7-21(8-6-16)28-27(33)26-19-10-17-9-18(12-19)13-20(26)11-17/h5-8,17-20,26H,3-4,9-15H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 449.60 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).