1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol

C75H104N8O8 — CID 160545090

IUPAC1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol
SMILESCC1(C)CCCC1CN.CCCCC(=O)CC(=O)c1ccc(C(C)=O)cc1.CCCCc1cc(-c2ccc(C(=O)NCC3CCCC3(C)C)cc2)n[nH]1.CCCCc1cc(-c2ccc(C(=O)O)cc2)n[nH]1.CCCCc1cc(-c2ccc(C(C)=O)cc2)n[nH]1.CO
InChIInChI=1S/C22H31N3O.C15H18N2O.C15H18O3.C14H16N2O2.C8H17N.CH4O/c1-4-5-8-19-14-20(25-24-19)16-9-11-17(12-10-16)21(26)23-15-18-7-6-13-22(18,2)3;1-3-4-5-14-10-15(17-16-14)13-8-6-12(7-9-13)11(2)18;1-3-4-5-14(17)10-15(18)13-8-6-12(7-9-13)11(2)16;1-2-3-4-12-9-13(16-15-12)10-5-7-11(8-6-10)14(17)18;1-8(2)5-3-4-7(8)6-9;1-2/h9-12,14,18H,4-8,13,15H2,1-3H3,(H,23,26)(H,24,25);6-10H,3-5H2,1-2H3,(H,16,17);6-9H,3-5,10H2,1-2H3;5-9H,2-4H2,1H3,(H,15,16)(H,17,18);7H,3-6,9H2,1-2H3;2H,1H3
InChIKeyQXHWKXVSCGFZNY-UHFFFAOYSA-N
MW1245.70 g/mol
LogP16.32
Rot. Bonds25

About 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol

1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol (PubChem CID 160545090) has the molecular formula C75H104N8O8 and a molecular weight of 1245.70 g/mol. Its IUPAC name is 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol.

Molecular Properties

Compound Name1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol
PubChem CID160545090
Molecular FormulaC75H104N8O8
Molecular Weight1245.70 g/mol
Exact Mass1244.80
IUPAC Name1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol
SMILESCC1(C)CCCC1CN.CCCCC(=O)CC(=O)c1ccc(C(C)=O)cc1.CCCCc1cc(-c2ccc(C(=O)NCC3CCCC3(C)C)cc2)n[nH]1.CCCCc1cc(-c2ccc(C(=O)O)cc2)n[nH]1.CCCCc1cc(-c2ccc(C(C)=O)cc2)n[nH]1.CO
InChIInChI=1S/C22H31N3O.C15H18N2O.C15H18O3.C14H16N2O2.C8H17N.CH4O/c1-4-5-8-19-14-20(25-24-19)16-9-11-17(12-10-16)21(26)23-15-18-7-6-13-22(18,2)3;1-3-4-5-14-10-15(17-16-14)13-8-6-12(7-9-13)11(2)18;1-3-4-5-14(17)10-15(18)13-8-6-12(7-9-13)11(2)16;1-2-3-4-12-9-13(16-15-12)10-5-7-11(8-6-10)14(17)18;1-8(2)5-3-4-7(8)6-9;1-2/h9-12,14,18H,4-8,13,15H2,1-3H3,(H,23,26)(H,24,25);6-10H,3-5H2,1-2H3,(H,16,17);6-9H,3-5,10H2,1-2H3;5-9H,2-4H2,1H3,(H,15,16)(H,17,18);7H,3-6,9H2,1-2H3;2H,1H3
InChIKeyQXHWKXVSCGFZNY-UHFFFAOYSA-N
XLogP16.32
TPSA266.97 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001245.70
LogP ≤ 516.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol?
The IUPAC name of 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol (CID 160545090) is 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol.
What is the SMILES notation for 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol?
The canonical SMILES for 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol is CC1(C)CCCC1CN.CCCCC(=O)CC(=O)c1ccc(C(C)=O)cc1.CCCCc1cc(-c2ccc(C(=O)NCC3CCCC3(C)C)cc2)n[nH]1.CCCCc1cc(-c2ccc(C(=O)O)cc2)n[nH]1.CCCCc1cc(-c2ccc(C(C)=O)cc2)n[nH]1.CO.
What is the InChIKey of 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol?
The InChIKey is QXHWKXVSCGFZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.C15H18N2O.C15H18O3.C14H16N2O2.C8H17N.CH4O/c1-4-5-8-19-14-20(25-24-19)16-9-11-17(12-10-16)21(26)23-15-18-7-6-13-22(18,2)3;1-3-4-5-14-10-15(17-16-14)13-8-6-12(7-9-13)11(2)18;1-3-4-5-14(17)10-15(18)13-8-6-12(7-9-13)11(2)16;1-2-3-4-12-9-13(16-15-12)10-5-7-11(8-6-10)14(17)18;1-8(2)5-3-4-7(8)6-9;1-2/h9-12,14,18H,4-8,13,15H2,1-3H3,(H,23,26)(H,24,25);6-10H,3-5H2,1-2H3,(H,16,17);6-9H,3-5,10H2,1-2H3;5-9H,2-4H2,1H3,(H,15,16)(H,17,18);7H,3-6,9H2,1-2H3;2H,1H3.
What are the key properties of 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol?
1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol has a molecular weight of 1245.70 g/mol, XLogP of 16.32, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)heptane-1,3-dione;4-(5-butyl-1H-pyrazol-3-yl)benzoic acid;4-(5-butyl-1H-pyrazol-3-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide;1-[4-(5-butyl-1H-pyrazol-3-yl)phenyl]ethanone;(2,2-dimethylcyclopentyl)methanamine;methanol is sourced from PubChem (CID 160545090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).