(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide

C23H28N4O2 — CID 98215106

IUPAC(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(-n4ccc(C)n4)cc1)(C3)C2
InChIInChI=1S/C23H28N4O2/c1-15-7-8-27(26-15)20-5-3-19(4-6-20)24-21(29)22-10-17-9-18(11-22)13-23(12-17,14-22)25-16(2)28/h3-8,17-18H,9-14H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22?,23?/m1/s1
InChIKeyBOXBJOORCRUKLG-YUOVDFJASA-N
MW392.50 g/mol
LogP3.59
Rot. Bonds4

About (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide

(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide (PubChem CID 98215106) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide
PubChem CID98215106
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(-n4ccc(C)n4)cc1)(C3)C2
InChIInChI=1S/C23H28N4O2/c1-15-7-8-27(26-15)20-5-3-19(4-6-20)24-21(29)22-10-17-9-18(11-22)13-23(12-17,14-22)25-16(2)28/h3-8,17-18H,9-14H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22?,23?/m1/s1
InChIKeyBOXBJOORCRUKLG-YUOVDFJASA-N
XLogP3.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-phenyl-1H-pyrazol-3-yl)ethyl]cyclohexanecarboxamide
CID 47092747
N-[4-(3-methyl-1H-pyrazol-1-yl)phenyl]cyclohexanecarboxamide
CID 1507242
(2E)-1-(1-adamantyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-2-propen-1-one
CID 5901596
1-(1-Adamantyl)-3-(3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-YL)-2-propen-1-one
CID 5915860
N'-((3-(4-Methylphenyl)-1-PH-1H-pyrazol-4-YL)methylene)cyclohexanecarbohydrazide
CID 9680517
3-(1-adamantyl)-N,N-diethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 3127225
N-[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 9710616
3-chloro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]adamantane-1-carboxamide
CID 45878669
(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide
CID 10070456
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide
CID 10476171
N-[3-[(3-fluorobenzoyl)amino]-1-adamantyl]-1-methylpyrazole-3-carboxamide
CID 44632734
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide
CID 58980249

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide (CID 98215106) is (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide is CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(-n4ccc(C)n4)cc1)(C3)C2.
What is the InChIKey of (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide?
The InChIKey is BOXBJOORCRUKLG-YUOVDFJASA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15-7-8-27(26-15)20-5-3-19(4-6-20)24-21(29)22-10-17-9-18(11-22)13-23(12-17,14-22)25-16(2)28/h3-8,17-18H,9-14H2,1-2H3,(H,24,29)(H,25,28)/t17-,18-,22?,23?/m1/s1.
What are the key properties of (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide?
(5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-acetamido-N-[4-(3-methylpyrazol-1-yl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 98215106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).