4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne

C52H73N7O — CID 160581261

IUPAC4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne
SMILESC.C#CCCCCCCC.CCCCCCCc1cc(-c2ccc(C#N)cc2)n[nH]1.CCCCCCCc1cc(-c2ccc(CN)cc2)n[nH]1.COc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3.C17H21N3.C9H16.C8H7NO.CH4/c2*1-2-3-4-5-6-7-16-12-17(20-19-16)15-10-8-14(13-18)9-11-15;1-3-5-7-9-8-6-4-2;1-10-8-4-2-7(6-9)3-5-8;/h8-12H,2-7,13,18H2,1H3,(H,19,20);8-12H,2-7H2,1H3,(H,19,20);1H,4-9H2,2H3;2-5H,1H3;1H4
InChIKeyRBUUMEQZSGABHC-UHFFFAOYSA-N
MW812.20 g/mol
LogP13.69
Rot. Bonds21

About 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne

4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne (PubChem CID 160581261) has the molecular formula C52H73N7O and a molecular weight of 812.20 g/mol. Its IUPAC name is 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne.

Molecular Properties

Compound Name4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne
PubChem CID160581261
Molecular FormulaC52H73N7O
Molecular Weight812.20 g/mol
Exact Mass811.59
IUPAC Name4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne
SMILESC.C#CCCCCCCC.CCCCCCCc1cc(-c2ccc(C#N)cc2)n[nH]1.CCCCCCCc1cc(-c2ccc(CN)cc2)n[nH]1.COc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3.C17H21N3.C9H16.C8H7NO.CH4/c2*1-2-3-4-5-6-7-16-12-17(20-19-16)15-10-8-14(13-18)9-11-15;1-3-5-7-9-8-6-4-2;1-10-8-4-2-7(6-9)3-5-8;/h8-12H,2-7,13,18H2,1H3,(H,19,20);8-12H,2-7H2,1H3,(H,19,20);1H,4-9H2,2H3;2-5H,1H3;1H4
InChIKeyRBUUMEQZSGABHC-UHFFFAOYSA-N
XLogP13.69
TPSA140.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.20
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine
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dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine
CID 162241673
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
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4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane
CID 143433800
[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methanamine
CID 82468594
4-heptylbenzonitrile
CID 575863
1-decyl-4-hept-6-ynylbenzene
CID 91331883
5-(chloromethyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 75528285
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607

Frequently Asked Questions

What is the IUPAC name of 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne?
The IUPAC name of 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne (CID 160581261) is 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne.
What is the SMILES notation for 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne?
The canonical SMILES for 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne is C.C#CCCCCCCC.CCCCCCCc1cc(-c2ccc(C#N)cc2)n[nH]1.CCCCCCCc1cc(-c2ccc(CN)cc2)n[nH]1.COc1ccc(C#N)cc1.
What is the InChIKey of 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne?
The InChIKey is RBUUMEQZSGABHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.C17H21N3.C9H16.C8H7NO.CH4/c2*1-2-3-4-5-6-7-16-12-17(20-19-16)15-10-8-14(13-18)9-11-15;1-3-5-7-9-8-6-4-2;1-10-8-4-2-7(6-9)3-5-8;/h8-12H,2-7,13,18H2,1H3,(H,19,20);8-12H,2-7H2,1H3,(H,19,20);1H,4-9H2,2H3;2-5H,1H3;1H4.
What are the key properties of 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne?
4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne has a molecular weight of 812.20 g/mol, XLogP of 13.69, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne is sourced from PubChem (CID 160581261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).